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

C24H29ClN2O4 — CID 93152191

IUPAC(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCC(C)C)c1OC
InChIInChI=1S/C24H29ClN2O4/c1-15(2)12-26-23(28)20-14-27(24(29)16-7-5-8-17(25)11-16)13-19(20)18-9-6-10-21(30-3)22(18)31-4/h5-11,15,19-20H,12-14H2,1-4H3,(H,26,28)/t19-,20-/m1/s1
InChIKeyBAPIGDJANZMSDK-WOJBJXKFSA-N
MW444.96 g/mol
LogP3.99
Rot. Bonds7

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

(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93152191) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is (3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93152191
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCC(C)C)c1OC
InChIInChI=1S/C24H29ClN2O4/c1-15(2)12-26-23(28)20-14-27(24(29)16-7-5-8-17(25)11-16)13-19(20)18-9-6-10-21(30-3)22(18)31-4/h5-11,15,19-20H,12-14H2,1-4H3,(H,26,28)/t19-,20-/m1/s1
InChIKeyBAPIGDJANZMSDK-WOJBJXKFSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681156
(3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93152229
4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681149
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152164
1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681210
4-(2,3-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681155
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152152
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154059
(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,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154038

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93152191) is (3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1cccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCC(C)C)c1OC.
What is the InChIKey of (3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is BAPIGDJANZMSDK-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-15(2)12-26-23(28)20-14-27(24(29)16-7-5-8-17(25)11-16)13-19(20)18-9-6-10-21(30-3)22(18)31-4/h5-11,15,19-20H,12-14H2,1-4H3,(H,26,28)/t19-,20-/m1/s1.
What are the key properties of (3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).