(3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C25H32N2O4 — CID 1202158

IUPAC(3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)cc1OC
InChIInChI=1S/C25H32N2O4/c1-25(2,3)19-7-9-20(10-8-19)27-16-18(15-23(27)28)24(29)26-13-12-17-6-11-21(30-4)22(14-17)31-5/h6-11,14,18H,12-13,15-16H2,1-5H3,(H,26,29)/t18-/m1/s1
InChIKeyOTKLFYWAWSWIGX-GOSISDBHSA-N
MW424.54 g/mol
LogP3.71
Rot. Bonds7

About (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 1202158) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID1202158
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)cc1OC
InChIInChI=1S/C25H32N2O4/c1-25(2,3)19-7-9-20(10-8-19)27-16-18(15-23(27)28)24(29)26-13-12-17-6-11-21(30-4)22(14-17)31-5/h6-11,14,18H,12-13,15-16H2,1-5H3,(H,26,29)/t18-/m1/s1
InChIKeyOTKLFYWAWSWIGX-GOSISDBHSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46596283
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 85002063
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460
1-(3,4-dimethoxyphenyl)-N-[2-(2-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 110614916
1-(3,4-dimethoxyphenyl)-N-(4,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxamide
CID 110421719
(3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39968150
1-(3,4-dimethylphenyl)-N-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113186129
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90567832
1-(2-cyanophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113191756
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
N-(3-acetamidopropyl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110630800
1-(4-ethoxyphenyl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 18272429

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 1202158) is (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)cc1OC.
What is the InChIKey of (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OTKLFYWAWSWIGX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-25(2,3)19-7-9-20(10-8-19)27-16-18(15-23(27)28)24(29)26-13-12-17-6-11-21(30-4)22(14-17)31-5/h6-11,14,18H,12-13,15-16H2,1-5H3,(H,26,29)/t18-/m1/s1.
What are the key properties of (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 1202158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).