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

C22H25ClN2O4 — CID 34279695

IUPAC(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1OC
InChIInChI=1S/C22H25ClN2O4/c1-28-19-8-5-15(11-20(19)29-2)9-10-25-14-17(12-21(25)26)22(27)24-13-16-3-6-18(23)7-4-16/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyDJDAASPLOBWYBH-QGZVFWFLSA-N
MW416.91 g/mol
LogP3.06
Rot. Bonds8

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

(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 34279695) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is (3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID34279695
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1OC
InChIInChI=1S/C22H25ClN2O4/c1-28-19-8-5-15(11-20(19)29-2)9-10-25-14-17(12-21(25)26)22(27)24-13-16-3-6-18(23)7-4-16/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyDJDAASPLOBWYBH-QGZVFWFLSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279688
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-1-propylpyrrolidine-3-carboxamide
CID 113181947
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46110110
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182010
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46110109
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374483
1-[2-(cyclohexen-1-yl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182336

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 34279695) is (3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1OC.
What is the InChIKey of (3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DJDAASPLOBWYBH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-28-19-8-5-15(11-20(19)29-2)9-10-25-14-17(12-21(25)26)22(27)24-13-16-3-6-18(23)7-4-16/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of (3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 34279695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).