acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid

C171H206F4N14O33S3 — CID 165014476

IUPACacetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCC(C(=O)O)C1c1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](N)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(C)(F)F)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CCN[C@@H]1c1ccccc1.COC(=O)C1(Sc2ccc(C)cc2)CC(=O)NC1c1ccccc1.COC(=O)C1CC(=O)NC1c1ccccc1.COC(=O)C1CCN(C(=O)OC(C)(C)C)C1c1ccccc1.Cc1ccc(S)cc1.Cc1ccc(SC2(C(=O)O)CC(=O)NC2c2ccccc2)cc1.N.O=C1C=CC(=O)O1.O=Cc1ccccc1
InChIInChI=1S/C23H28N2O4.C19H19NO3S.C18H24F2N2O3.C18H17NO3S.C17H23NO4.C16H21NO4.C15H22N2O2.C13H16F2N2O.C12H13NO3.C7H6O.C7H8S.C4H2O3.C2H4O2.H3N/c1-23(2,3)29-22(27)25-15-14-19(20(25)18-12-8-5-9-13-18)24-21(26)28-16-17-10-6-4-7-11-17;1-13-8-10-15(11-9-13)24-19(18(22)23-2)12-16(21)20-17(19)14-6-4-3-5-7-14;1-17(2,3)25-16(24)22-11-10-13(21-15(23)18(4,19)20)14(22)12-8-6-5-7-9-12;1-12-7-9-14(10-8-12)23-18(17(21)22)11-15(20)19-16(18)13-5-3-2-4-6-13;1-17(2,3)22-16(20)18-11-10-13(15(19)21-4)14(18)12-8-6-5-7-9-12;1-16(2,3)21-15(20)17-10-9-12(14(18)19)13(17)11-7-5-4-6-8-11;1-15(2,3)19-14(18)17-10-9-12(16)13(17)11-7-5-4-6-8-11;1-13(14,15)12(18)17-10-7-8-16-11(10)9-5-3-2-4-6-9;1-16-12(15)9-7-10(14)13-11(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7;1-6-2-4-7(8)5-3-6;5-3-1-2-4(6)7-3;1-2(3)4;/h4-13,19-20H,14-16H2,1-3H3,(H,24,26);3-11,17H,12H2,1-2H3,(H,20,21);5-9,13-14H,10-11H2,1-4H3,(H,21,23);2-10,16H,11H2,1H3,(H,19,20)(H,21,22);5-9,13-14H,10-11H2,1-4H3;4-8,12-13H,9-10H2,1-3H3,(H,18,19);4-8,12-13H,9-10,16H2,1-3H3;2-6,10-11,16H,7-8H2,1H3,(H,17,18);2-6,9,11H,7H2,1H3,(H,13,14);1-6H;2-5,8H,1H3;1-2H;1H3,(H,3,4);1H3/t19-,20+;;13-,14+;;;;12-,13+;10-,11+;;;;;;/m0.0...00....../s1
InChIKeyKZUPHKGQHYVGTK-NQPJLJEVSA-N
MW3157.79 g/mol
LogP30.09
Rot. Bonds26

About acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid

acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid (PubChem CID 165014476) has the molecular formula C171H206F4N14O33S3 and a molecular weight of 3157.79 g/mol. Its IUPAC name is acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
PubChem CID165014476
Molecular FormulaC171H206F4N14O33S3
Molecular Weight3157.79 g/mol
Exact Mass3155.40
IUPAC Nameacetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCC(C(=O)O)C1c1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](N)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(C)(F)F)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CCN[C@@H]1c1ccccc1.COC(=O)C1(Sc2ccc(C)cc2)CC(=O)NC1c1ccccc1.COC(=O)C1CC(=O)NC1c1ccccc1.COC(=O)C1CCN(C(=O)OC(C)(C)C)C1c1ccccc1.Cc1ccc(S)cc1.Cc1ccc(SC2(C(=O)O)CC(=O)NC2c2ccccc2)cc1.N.O=C1C=CC(=O)O1.O=Cc1ccccc1
InChIInChI=1S/C23H28N2O4.C19H19NO3S.C18H24F2N2O3.C18H17NO3S.C17H23NO4.C16H21NO4.C15H22N2O2.C13H16F2N2O.C12H13NO3.C7H6O.C7H8S.C4H2O3.C2H4O2.H3N/c1-23(2,3)29-22(27)25-15-14-19(20(25)18-12-8-5-9-13-18)24-21(26)28-16-17-10-6-4-7-11-17;1-13-8-10-15(11-9-13)24-19(18(22)23-2)12-16(21)20-17(19)14-6-4-3-5-7-14;1-17(2,3)25-16(24)22-11-10-13(21-15(23)18(4,19)20)14(22)12-8-6-5-7-9-12;1-12-7-9-14(10-8-12)23-18(17(21)22)11-15(20)19-16(18)13-5-3-2-4-6-13;1-17(2,3)22-16(20)18-11-10-13(15(19)21-4)14(18)12-8-6-5-7-9-12;1-16(2,3)21-15(20)17-10-9-12(14(18)19)13(17)11-7-5-4-6-8-11;1-15(2,3)19-14(18)17-10-9-12(16)13(17)11-7-5-4-6-8-11;1-13(14,15)12(18)17-10-7-8-16-11(10)9-5-3-2-4-6-9;1-16-12(15)9-7-10(14)13-11(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7;1-6-2-4-7(8)5-3-6;5-3-1-2-4(6)7-3;1-2(3)4;/h4-13,19-20H,14-16H2,1-3H3,(H,24,26);3-11,17H,12H2,1-2H3,(H,20,21);5-9,13-14H,10-11H2,1-4H3,(H,21,23);2-10,16H,11H2,1H3,(H,19,20)(H,21,22);5-9,13-14H,10-11H2,1-4H3;4-8,12-13H,9-10H2,1-3H3,(H,18,19);4-8,12-13H,9-10,16H2,1-3H3;2-6,10-11,16H,7-8H2,1H3,(H,17,18);2-6,9,11H,7H2,1H3,(H,13,14);1-6H;2-5,8H,1H3;1-2H;1H3,(H,3,4);1H3/t19-,20+;;13-,14+;;;;12-,13+;10-,11+;;;;;;/m0.0...00....../s1
InChIKeyKZUPHKGQHYVGTK-NQPJLJEVSA-N
XLogP30.09
TPSA655.82 Ų
H-Bond Donors13
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003157.79
LogP ≤ 530.09
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid (CID 165014476) is acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid is CC(=O)O.CC(C)(C)OC(=O)N1CCC(C(=O)O)C1c1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](N)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(C)(F)F)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CCN[C@@H]1c1ccccc1.COC(=O)C1(Sc2ccc(C)cc2)CC(=O)NC1c1ccccc1.COC(=O)C1CC(=O)NC1c1ccccc1.COC(=O)C1CCN(C(=O)OC(C)(C)C)C1c1ccccc1.Cc1ccc(S)cc1.Cc1ccc(SC2(C(=O)O)CC(=O)NC2c2ccccc2)cc1.N.O=C1C=CC(=O)O1.O=Cc1ccccc1.
What is the InChIKey of acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is KZUPHKGQHYVGTK-NQPJLJEVSA-N. The full InChI is InChI=1S/C23H28N2O4.C19H19NO3S.C18H24F2N2O3.C18H17NO3S.C17H23NO4.C16H21NO4.C15H22N2O2.C13H16F2N2O.C12H13NO3.C7H6O.C7H8S.C4H2O3.C2H4O2.H3N/c1-23(2,3)29-22(27)25-15-14-19(20(25)18-12-8-5-9-13-18)24-21(26)28-16-17-10-6-4-7-11-17;1-13-8-10-15(11-9-13)24-19(18(22)23-2)12-16(21)20-17(19)14-6-4-3-5-7-14;1-17(2,3)25-16(24)22-11-10-13(21-15(23)18(4,19)20)14(22)12-8-6-5-7-9-12;1-12-7-9-14(10-8-12)23-18(17(21)22)11-15(20)19-16(18)13-5-3-2-4-6-13;1-17(2,3)22-16(20)18-11-10-13(15(19)21-4)14(18)12-8-6-5-7-9-12;1-16(2,3)21-15(20)17-10-9-12(14(18)19)13(17)11-7-5-4-6-8-11;1-15(2,3)19-14(18)17-10-9-12(16)13(17)11-7-5-4-6-8-11;1-13(14,15)12(18)17-10-7-8-16-11(10)9-5-3-2-4-6-9;1-16-12(15)9-7-10(14)13-11(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7;1-6-2-4-7(8)5-3-6;5-3-1-2-4(6)7-3;1-2(3)4;/h4-13,19-20H,14-16H2,1-3H3,(H,24,26);3-11,17H,12H2,1-2H3,(H,20,21);5-9,13-14H,10-11H2,1-4H3,(H,21,23);2-10,16H,11H2,1H3,(H,19,20)(H,21,22);5-9,13-14H,10-11H2,1-4H3;4-8,12-13H,9-10H2,1-3H3,(H,18,19);4-8,12-13H,9-10,16H2,1-3H3;2-6,10-11,16H,7-8H2,1H3,(H,17,18);2-6,9,11H,7H2,1H3,(H,13,14);1-6H;2-5,8H,1H3;1-2H;1H3,(H,3,4);1H3/t19-,20+;;13-,14+;;;;12-,13+;10-,11+;;;;;;/m0.0...00....../s1.
What are the key properties of acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid?
acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 3157.79 g/mol, XLogP of 30.09, 26 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 165014476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).