(3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide

C22H22N2O3 — CID 97006207

IUPAC(3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC[C@H](C(=O)NCc3cc4ccccc4o3)C2=O)cc1C
InChIInChI=1S/C22H22N2O3/c1-14-7-8-17(11-15(14)2)24-10-9-19(22(24)26)21(25)23-13-18-12-16-5-3-4-6-20(16)27-18/h3-8,11-12,19H,9-10,13H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyQKSUBSOVDGCFJR-LJQANCHMSA-N
MW362.43 g/mol
LogP3.72
Rot. Bonds4

About (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide

(3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 97006207) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID97006207
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC[C@H](C(=O)NCc3cc4ccccc4o3)C2=O)cc1C
InChIInChI=1S/C22H22N2O3/c1-14-7-8-17(11-15(14)2)24-10-9-19(22(24)26)21(25)23-13-18-12-16-5-3-4-6-20(16)27-18/h3-8,11-12,19H,9-10,13H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyQKSUBSOVDGCFJR-LJQANCHMSA-N
XLogP3.72
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 46048595
4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 124698156
(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 124690681
N-benzyl-1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 46048610
(3R)-1-(3-chloro-4-methylphenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 92985896
1-(4-chloro-3-methylphenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 42863485
(3R)-1-(4-ethylphenyl)-N-[(2-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 95056101
1-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 42853556
(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94477713
4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229691
1-(3-chlorophenyl)-N-[(3-methylfuran-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 136545228
(3R)-N-(cyclopropylmethyl)-1-(3,4-dimethylphenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 95049411

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 97006207) is (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC[C@H](C(=O)NCc3cc4ccccc4o3)C2=O)cc1C.
What is the InChIKey of (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is QKSUBSOVDGCFJR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14-7-8-17(11-15(14)2)24-10-9-19(22(24)26)21(25)23-13-18-12-16-5-3-4-6-20(16)27-18/h3-8,11-12,19H,9-10,13H2,1-2H3,(H,23,25)/t19-/m1/s1.
What are the key properties of (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97006207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).