(3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C20H30N2O3 — CID 93148640

IUPAC(3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)NCC(C)C)cc1
InChIInChI=1S/C20H30N2O3/c1-13(2)10-21-19(23)18-12-22(20(24)14(3)4)11-17(18)15-6-8-16(25-5)9-7-15/h6-9,13-14,17-18H,10-12H2,1-5H3,(H,21,23)/t17-,18-/m1/s1
InChIKeyPJYJPBGBBLKIHY-QZTJIDSGSA-N
MW346.47 g/mol
LogP2.67
Rot. Bonds6

About (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93148640) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93148640
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)NCC(C)C)cc1
InChIInChI=1S/C20H30N2O3/c1-13(2)10-21-19(23)18-12-22(20(24)14(3)4)11-17(18)15-6-8-16(25-5)9-7-15/h6-9,13-14,17-18H,10-12H2,1-5H3,(H,21,23)/t17-,18-/m1/s1
InChIKeyPJYJPBGBBLKIHY-QZTJIDSGSA-N
XLogP2.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropanecarbonyl)-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680202
(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93148646
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154020
(3S,4R)-N-cyclopropyl-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 97478904
1-acetyl-4-(4-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42680263
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42825886
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 42680269
(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151511
(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93154716
1-(4-methoxybenzoyl)-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680313
4-(4-methoxyphenyl)-1-propanoyl-N-propylpyrrolidine-3-carboxamide
CID 42825864
(3S,4R)-1-(furan-2-carbonyl)-4-(4-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93148822

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93148640) is (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1ccc([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)NCC(C)C)cc1.
What is the InChIKey of (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is PJYJPBGBBLKIHY-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-13(2)10-21-19(23)18-12-22(20(24)14(3)4)11-17(18)15-6-8-16(25-5)9-7-15/h6-9,13-14,17-18H,10-12H2,1-5H3,(H,21,23)/t17-,18-/m1/s1.
What are the key properties of (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93148640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).