(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide

C21H30N2O4 — CID 93152361

IUPAC(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)C(C)C)C[C@@H]2C(=O)NCC2CC2)c1OC
InChIInChI=1S/C21H30N2O4/c1-13(2)21(25)23-11-16(15-6-5-7-18(26-3)19(15)27-4)17(12-23)20(24)22-10-14-8-9-14/h5-7,13-14,16-17H,8-12H2,1-4H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyBGSLAIBWZIRUHT-SJORKVTESA-N
MW374.48 g/mol
LogP2.43
Rot. Bonds7

About (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide

(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide (PubChem CID 93152361) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
PubChem CID93152361
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)C(C)C)C[C@@H]2C(=O)NCC2CC2)c1OC
InChIInChI=1S/C21H30N2O4/c1-13(2)21(25)23-11-16(15-6-5-7-18(26-3)19(15)27-4)17(12-23)20(24)22-10-14-8-9-14/h5-7,13-14,16-17H,8-12H2,1-4H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyBGSLAIBWZIRUHT-SJORKVTESA-N
XLogP2.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 93152257
N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681444
(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93152374
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152927
(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 93152392
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93152418
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3R,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93151892
4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681149

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide (CID 93152361) is (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide is COc1cccc([C@H]2CN(C(=O)C(C)C)C[C@@H]2C(=O)NCC2CC2)c1OC.
What is the InChIKey of (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide?
The InChIKey is BGSLAIBWZIRUHT-SJORKVTESA-N. The full InChI is InChI=1S/C21H30N2O4/c1-13(2)21(25)23-11-16(15-6-5-7-18(26-3)19(15)27-4)17(12-23)20(24)22-10-14-8-9-14/h5-7,13-14,16-17H,8-12H2,1-4H3,(H,22,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide has a molecular weight of 374.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).