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

C28H28N2O5 — CID 93152768

IUPAC(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H28N2O5/c1-18-7-10-20(11-8-18)28(32)30-15-22(21-5-3-4-6-24(21)33-2)23(16-30)27(31)29-14-19-9-12-25-26(13-19)35-17-34-25/h3-13,22-23H,14-17H2,1-2H3,(H,29,31)/t22-,23-/m0/s1
InChIKeyQUZCZQWRUQYFRZ-GOTSBHOMSA-N
MW472.54 g/mol
LogP3.90
Rot. Bonds6

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

(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93152768) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID93152768
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H28N2O5/c1-18-7-10-20(11-8-18)28(32)30-15-22(21-5-3-4-6-24(21)33-2)23(16-30)27(31)29-14-19-9-12-25-26(13-19)35-17-34-25/h3-13,22-23H,14-17H2,1-2H3,(H,29,31)/t22-,23-/m0/s1
InChIKeyQUZCZQWRUQYFRZ-GOTSBHOMSA-N
XLogP3.90
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152775
(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
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151797
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 93152793
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680343
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149050
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93154206
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783
(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 (3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (CID 93152768) is (3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is COc1ccccc1[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@@H]1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is QUZCZQWRUQYFRZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-18-7-10-20(11-8-18)28(32)30-15-22(21-5-3-4-6-24(21)33-2)23(16-30)27(31)29-14-19-9-12-25-26(13-19)35-17-34-25/h3-13,22-23H,14-17H2,1-2H3,(H,29,31)/t22-,23-/m0/s1.
What are the key properties of (3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).