[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

C23H31FN2O4 — CID 11927762

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@@H]1N1C[C@H](C(=O)OCC(=O)NCCc2ccc(F)cc2)CC1=O
InChIInChI=1S/C23H31FN2O4/c1-15-4-3-5-20(16(15)2)26-13-18(12-22(26)28)23(29)30-14-21(27)25-11-10-17-6-8-19(24)9-7-17/h6-9,15-16,18,20H,3-5,10-14H2,1-2H3,(H,25,27)/t15-,16+,18+,20-/m0/s1
InChIKeyIHSHCIGLYYJLLL-QXOCSCLMSA-N
MW418.51 g/mol
LogP2.70
Rot. Bonds7

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11927762) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11927762
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@@H]1N1C[C@H](C(=O)OCC(=O)NCCc2ccc(F)cc2)CC1=O
InChIInChI=1S/C23H31FN2O4/c1-15-4-3-5-20(16(15)2)26-13-18(12-22(26)28)23(29)30-14-21(27)25-11-10-17-6-8-19(24)9-7-17/h6-9,15-16,18,20H,3-5,10-14H2,1-2H3,(H,25,27)/t15-,16+,18+,20-/m0/s1
InChIKeyIHSHCIGLYYJLLL-QXOCSCLMSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928876
[2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928928
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927760
[2-(cyclopropylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928960
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929842
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929815
[2-(methylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928747
(2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928778
[2-(2-methoxyanilino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928998
[2-(2-methylsulfanylanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929020
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927801
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798733

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11927762) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is C[C@@H]1[C@@H](C)CCC[C@@H]1N1C[C@H](C(=O)OCC(=O)NCCc2ccc(F)cc2)CC1=O.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IHSHCIGLYYJLLL-QXOCSCLMSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-15-4-3-5-20(16(15)2)26-13-18(12-22(26)28)23(29)30-14-21(27)25-11-10-17-6-8-19(24)9-7-17/h6-9,15-16,18,20H,3-5,10-14H2,1-2H3,(H,25,27)/t15-,16+,18+,20-/m0/s1.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11927762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).