(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline

C79H87N9O8 — CID 159005931

IUPAC(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline
SMILESCC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C(=O)Nc2cccc(-c3cccnc3)c2)C1.CC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C(=O)O)C1.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1Cc1ccccc1
InChIInChI=1S/C28H31N3O3.C23H23N3O.C17H23NO4.C11H10N2/c1-28(2,3)34-27(33)31-18-23(15-20-9-5-4-6-10-20)25(19-31)26(32)30-24-13-7-11-21(16-24)22-12-8-14-29-17-22;27-23(22-16-25-15-20(22)12-17-6-2-1-3-7-17)26-21-10-4-8-18(13-21)19-9-5-11-24-14-19;1-17(2,3)22-16(21)18-10-13(14(11-18)15(19)20)9-12-7-5-4-6-8-12;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h4-14,16-17,23,25H,15,18-19H2,1-3H3,(H,30,32);1-11,13-14,20,22,25H,12,15-16H2,(H,26,27);4-8,13-14H,9-11H2,1-3H3,(H,19,20);1-8H,12H2/t23-,25-;20-,22-;13-,14-;/m111./s1
InChIKeyJRXOZVYOJJRDFF-YDIHVWJASA-N
MW1290.62 g/mol
LogP14.31
Rot. Bonds14

About (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline

(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline (PubChem CID 159005931) has the molecular formula C79H87N9O8 and a molecular weight of 1290.62 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline
PubChem CID159005931
Molecular FormulaC79H87N9O8
Molecular Weight1290.62 g/mol
Exact Mass1289.67
IUPAC Name(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline
SMILESCC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C(=O)Nc2cccc(-c3cccnc3)c2)C1.CC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C(=O)O)C1.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1Cc1ccccc1
InChIInChI=1S/C28H31N3O3.C23H23N3O.C17H23NO4.C11H10N2/c1-28(2,3)34-27(33)31-18-23(15-20-9-5-4-6-10-20)25(19-31)26(32)30-24-13-7-11-21(16-24)22-12-8-14-29-17-22;27-23(22-16-25-15-20(22)12-17-6-2-1-3-7-17)26-21-10-4-8-18(13-21)19-9-5-11-24-14-19;1-17(2,3)22-16(21)18-10-13(14(11-18)15(19)20)9-12-7-5-4-6-8-12;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h4-14,16-17,23,25H,15,18-19H2,1-3H3,(H,30,32);1-11,13-14,20,22,25H,12,15-16H2,(H,26,27);4-8,13-14H,9-11H2,1-3H3,(H,19,20);1-8H,12H2/t23-,25-;20-,22-;13-,14-;/m111./s1
InChIKeyJRXOZVYOJJRDFF-YDIHVWJASA-N
XLogP14.31
TPSA231.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.62
LogP ≤ 514.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline with MolForge

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Related Compounds

(3R,4R)-4-methyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 166803782
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine
CID 159741113
tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 159591355
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158921953
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293
(3S,4R)-1-benzyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839438
(3S,4R)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839330
1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 158106765
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 158106766
methane;4-(oxan-4-yl)-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 158312980
N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839204

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline?
The IUPAC name of (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline (CID 159005931) is (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline.
What is the SMILES notation for (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline?
The canonical SMILES for (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline is CC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C(=O)Nc2cccc(-c3cccnc3)c2)C1.CC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C(=O)O)C1.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline?
The InChIKey is JRXOZVYOJJRDFF-YDIHVWJASA-N. The full InChI is InChI=1S/C28H31N3O3.C23H23N3O.C17H23NO4.C11H10N2/c1-28(2,3)34-27(33)31-18-23(15-20-9-5-4-6-10-20)25(19-31)26(32)30-24-13-7-11-21(16-24)22-12-8-14-29-17-22;27-23(22-16-25-15-20(22)12-17-6-2-1-3-7-17)26-21-10-4-8-18(13-21)19-9-5-11-24-14-19;1-17(2,3)22-16(21)18-10-13(14(11-18)15(19)20)9-12-7-5-4-6-8-12;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h4-14,16-17,23,25H,15,18-19H2,1-3H3,(H,30,32);1-11,13-14,20,22,25H,12,15-16H2,(H,26,27);4-8,13-14H,9-11H2,1-3H3,(H,19,20);1-8H,12H2/t23-,25-;20-,22-;13-,14-;/m111./s1.
What are the key properties of (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline?
(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline has a molecular weight of 1290.62 g/mol, XLogP of 14.31, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline is sourced from PubChem (CID 159005931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).