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

C20H30N2O4 — CID 93152257

IUPAC(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-6-10-21-19(23)16-12-22(20(24)13(2)3)11-15(16)14-8-7-9-17(25-4)18(14)26-5/h7-9,13,15-16H,6,10-12H2,1-5H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyAHMKNRPMQBMTHF-JKSUJKDBSA-N
MW362.47 g/mol
LogP2.43
Rot. Bonds7

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

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide (PubChem CID 93152257) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
PubChem CID93152257
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-6-10-21-19(23)16-12-22(20(24)13(2)3)11-15(16)14-8-7-9-17(25-4)18(14)26-5/h7-9,13,15-16H,6,10-12H2,1-5H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyAHMKNRPMQBMTHF-JKSUJKDBSA-N
XLogP2.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152361
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93152418
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152932
(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93152869
(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152900
4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681431
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884
4-(2-methoxyphenyl)-1-(2-phenylacetyl)-N-propylpyrrolidine-3-carboxamide
CID 42681035
(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93154716
(3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
CID 93151943

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide (CID 93152257) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide is CCCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide?
The InChIKey is AHMKNRPMQBMTHF-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-6-10-21-19(23)16-12-22(20(24)13(2)3)11-15(16)14-8-7-9-17(25-4)18(14)26-5/h7-9,13,15-16H,6,10-12H2,1-5H3,(H,21,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide?
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide has a molecular weight of 362.47 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 (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93152257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).