(3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C21H23FN2O4 — CID 51935329

IUPAC(3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)c3cccc(F)c3)CC2=O)c1
InChIInChI=1S/C21H23FN2O4/c1-13(14-5-4-6-16(22)9-14)23-21(26)15-10-20(25)24(12-15)18-11-17(27-2)7-8-19(18)28-3/h4-9,11,13,15H,10,12H2,1-3H3,(H,23,26)/t13-,15-/m0/s1
InChIKeyNZUQOBRPANCRRM-ZFWWWQNUSA-N
MW386.42 g/mol
LogP3.07
Rot. Bonds6

About (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51935329) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51935329
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name(3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)c3cccc(F)c3)CC2=O)c1
InChIInChI=1S/C21H23FN2O4/c1-13(14-5-4-6-16(22)9-14)23-21(26)15-10-20(25)24(12-15)18-11-17(27-2)7-8-19(18)28-3/h4-9,11,13,15H,10,12H2,1-3H3,(H,23,26)/t13-,15-/m0/s1
InChIKeyNZUQOBRPANCRRM-ZFWWWQNUSA-N
XLogP3.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-methoxyphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004996
(3S)-N-[(1R)-1-cyclopropylethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30838843
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108788294
(3S)-1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 51935649
(3R)-1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 51935647
1-(2,4-dimethoxyphenyl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4900418
(3R)-N-tert-butyl-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9394386
(3S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30805561
1-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84504606
1-(4-methoxyphenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 4714649
(3S)-N-benzhydryl-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40965651
1-(2-methoxyphenyl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 78775658

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 51935329) is (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)c3cccc(F)c3)CC2=O)c1.
What is the InChIKey of (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NZUQOBRPANCRRM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-13(14-5-4-6-16(22)9-14)23-21(26)15-10-20(25)24(12-15)18-11-17(27-2)7-8-19(18)28-3/h4-9,11,13,15H,10,12H2,1-3H3,(H,23,26)/t13-,15-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51935329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).