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

C21H32N2O4 — CID 93154020

IUPAC(3S,4R)-4-(2,4-dimethoxyphenyl)-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)c(OC)c1
InChIInChI=1S/C21H32N2O4/c1-13(2)10-22-20(24)18-12-23(21(25)14(3)4)11-17(18)16-8-7-15(26-5)9-19(16)27-6/h7-9,13-14,17-18H,10-12H2,1-6H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyRONXVJGITNCSNT-ZWKOTPCHSA-N
MW376.50 g/mol
LogP2.67
Rot. Bonds7

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

(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93154020) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93154020
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(3S,4R)-4-(2,4-dimethoxyphenyl)-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)c(OC)c1
InChIInChI=1S/C21H32N2O4/c1-13(2)10-22-20(24)18-12-23(21(25)14(3)4)11-17(18)16-8-7-15(26-5)9-19(16)27-6/h7-9,13-14,17-18H,10-12H2,1-6H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyRONXVJGITNCSNT-ZWKOTPCHSA-N
XLogP2.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93154716
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154059
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681626
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154038
(3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93148640
4-(2,5-dimethoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680732
(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93154740
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681965
1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680739
4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681156
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150504

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93154020) is (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(2,4-dimethoxyphenyl)-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)c(OC)c1.
What is the InChIKey of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is RONXVJGITNCSNT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-13(2)10-22-20(24)18-12-23(21(25)14(3)4)11-17(18)16-8-7-15(26-5)9-19(16)27-6/h7-9,13-14,17-18H,10-12H2,1-6H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).