(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide

C27H25ClN2O5 — CID 93152783

IUPAC(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H25ClN2O5/c1-33-23-8-3-2-7-20(23)21-14-30(27(32)18-5-4-6-19(28)12-18)15-22(21)26(31)29-13-17-9-10-24-25(11-17)35-16-34-24/h2-12,21-22H,13-16H2,1H3,(H,29,31)/t21-,22+/m0/s1
InChIKeyQBPOCXMWDZDTGB-FCHUYYIVSA-N
MW492.96 g/mol
LogP4.25
Rot. Bonds6

About (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93152783) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93152783
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H25ClN2O5/c1-33-23-8-3-2-7-20(23)21-14-30(27(32)18-5-4-6-19(28)12-18)15-22(21)26(31)29-13-17-9-10-24-25(11-17)35-16-34-24/h2-12,21-22H,13-16H2,1H3,(H,29,31)/t21-,22+/m0/s1
InChIKeyQBPOCXMWDZDTGB-FCHUYYIVSA-N
XLogP4.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152782
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152775
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768
1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681210
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681723
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93154206
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744
(3R,4R)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151873
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide (CID 93152783) is (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide is COc1ccccc1[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is QBPOCXMWDZDTGB-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-33-23-8-3-2-7-20(23)21-14-30(27(32)18-5-4-6-19(28)12-18)15-22(21)26(31)29-13-17-9-10-24-25(11-17)35-16-34-24/h2-12,21-22H,13-16H2,1H3,(H,29,31)/t21-,22+/m0/s1.
What are the key properties of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 492.96 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).