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

C28H27ClN2O6 — CID 93154279

IUPAC(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C28H27ClN2O6/c1-34-20-7-8-21(25(12-20)35-2)22-14-31(28(33)18-4-3-5-19(29)11-18)15-23(22)27(32)30-13-17-6-9-24-26(10-17)37-16-36-24/h3-12,22-23H,13-16H2,1-2H3,(H,30,32)/t22-,23-/m1/s1
InChIKeyXNBNZIOQWVAIGM-DHIUTWEWSA-N
MW522.99 g/mol
LogP4.26
Rot. Bonds7

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

(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93154279) has the molecular formula C28H27ClN2O6 and a molecular weight of 522.99 g/mol. Its IUPAC name is (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93154279
Molecular FormulaC28H27ClN2O6
Molecular Weight522.99 g/mol
Exact Mass522.16
IUPAC Name(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C28H27ClN2O6/c1-34-20-7-8-21(25(12-20)35-2)22-14-31(28(33)18-4-3-5-19(29)11-18)15-23(22)27(32)30-13-17-6-9-24-26(10-17)37-16-36-24/h3-12,22-23H,13-16H2,1-2H3,(H,30,32)/t22-,23-/m1/s1
InChIKeyXNBNZIOQWVAIGM-DHIUTWEWSA-N
XLogP4.26
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152783
(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-(2,4-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93154206
(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
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93154279) is (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is COc1ccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is XNBNZIOQWVAIGM-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H27ClN2O6/c1-34-20-7-8-21(25(12-20)35-2)22-14-31(28(33)18-4-3-5-19(29)11-18)15-23(22)27(32)30-13-17-6-9-24-26(10-17)37-16-36-24/h3-12,22-23H,13-16H2,1-2H3,(H,30,32)/t22-,23-/m1/s1.
What are the key properties of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).