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

C78H87Cl2N9O8 — CID 159621428

IUPACtert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.ClCCl.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O3.C22H21N3O.C16H21NO4.C11H10N2.CH2Cl2.CH4/c1-27(2,3)33-26(32)30-17-23(19-9-5-4-6-10-19)24(18-30)25(31)29-22-13-7-11-20(15-22)21-12-8-14-28-16-21;26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-19-10-4-8-17(12-19)18-9-5-11-23-13-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;2-1-3;/h4-16,23-24H,17-18H2,1-3H3,(H,29,31);1-13,20-21,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2;1H2;1H4/t23-,24+;20-,21+;12-,13+;;;/m000.../s1
InChIKeyMNXYCNWBFRAYCW-IGHXMJKZSA-N
MW1349.51 g/mol
LogP16.14
Rot. Bonds11

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

tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline (PubChem CID 159621428) has the molecular formula C78H87Cl2N9O8 and a molecular weight of 1349.51 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
PubChem CID159621428
Molecular FormulaC78H87Cl2N9O8
Molecular Weight1349.51 g/mol
Exact Mass1347.61
IUPAC Nametert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.ClCCl.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O3.C22H21N3O.C16H21NO4.C11H10N2.CH2Cl2.CH4/c1-27(2,3)33-26(32)30-17-23(19-9-5-4-6-10-19)24(18-30)25(31)29-22-13-7-11-20(15-22)21-12-8-14-28-16-21;26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-19-10-4-8-17(12-19)18-9-5-11-23-13-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;2-1-3;/h4-16,23-24H,17-18H2,1-3H3,(H,29,31);1-13,20-21,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2;1H2;1H4/t23-,24+;20-,21+;12-,13+;;;/m000.../s1
InChIKeyMNXYCNWBFRAYCW-IGHXMJKZSA-N
XLogP16.14
TPSA231.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.51
LogP ≤ 516.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid;methyl 1-[2-[(3S,4R)-1-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4S)-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 159810385
tert-butyl (3R,4S)-3-phenyl-4-[[4-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[4-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine
CID 158395947
tert-butyl (3R,4S)-3-phenyl-4-[[3-(pyridin-3-ylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;3-N-pyridin-3-ylbenzene-1,3-diamine
CID 158504496
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-5-amine;(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 158829504
lithium;(3R,4S)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3R,4S)-1,4-diphenylpyrrolidine-3-carboxylic acid;ethyl (3R,4S)-1,4-diphenylpyrrolidine-3-carboxylate;ethyl (E)-3-phenylprop-2-enoate;formaldehyde;methane;3-phenylpropanoic acid;hydroxide
CID 158899924
(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
tert-butyl (3S,4R)-3-(isoquinolin-1-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;isoquinolin-1-amine;(3S,4R)-N-isoquinolin-1-yl-4-phenylpyrrolidine-3-carboxamide;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 159175192
tert-butyl (3S,4R)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate;(3S,4R)-N-methyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;N-methyl-3-pyridin-3-ylaniline
CID 159570151
tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide
CID 159676891
3-(azetidin-3-yl)pyridine;tert-butyl (3R,4S)-3-phenyl-4-(3-pyridin-3-ylazetidine-1-carbonyl)pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;[(3S,4R)-4-phenylpyrrolidin-3-yl]-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 160018258
tert-butyl (3S,4S)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-yl)pyrrolidine-3-carboxylic acid;(3S,4S)-4-(oxan-4-yl)-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline
CID 160149448
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-quinolin-8-ylpyrrolidine-3-carboxamide;quinolin-8-amine
CID 160400617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline?
The IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline (CID 159621428) is tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline.
What is the SMILES notation for tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline?
The canonical SMILES for tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline is C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.ClCCl.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline?
The InChIKey is MNXYCNWBFRAYCW-IGHXMJKZSA-N. The full InChI is InChI=1S/C27H29N3O3.C22H21N3O.C16H21NO4.C11H10N2.CH2Cl2.CH4/c1-27(2,3)33-26(32)30-17-23(19-9-5-4-6-10-19)24(18-30)25(31)29-22-13-7-11-20(15-22)21-12-8-14-28-16-21;26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-19-10-4-8-17(12-19)18-9-5-11-23-13-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;2-1-3;/h4-16,23-24H,17-18H2,1-3H3,(H,29,31);1-13,20-21,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2;1H2;1H4/t23-,24+;20-,21+;12-,13+;;;/m000.../s1.
What are the key properties of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline?
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline has a molecular weight of 1349.51 g/mol, XLogP of 16.14, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-ylaniline is sourced from PubChem (CID 159621428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).