[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H25FN2O4 — CID 7729115

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3F)CC2=O)cc1
InChIInChI=1S/C23H25FN2O4/c1-2-3-6-16-9-11-18(12-10-16)26-14-17(13-22(26)28)23(29)30-15-21(27)25-20-8-5-4-7-19(20)24/h4-5,7-12,17H,2-3,6,13-15H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyQPFNPDNHEHBIRF-KRWDZBQOSA-N
MW412.46 g/mol
LogP3.70
Rot. Bonds8

About [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7729115) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7729115
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3F)CC2=O)cc1
InChIInChI=1S/C23H25FN2O4/c1-2-3-6-16-9-11-18(12-10-16)26-14-17(13-22(26)28)23(29)30-15-21(27)25-20-8-5-4-7-19(20)24/h4-5,7-12,17H,2-3,6,13-15H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyQPFNPDNHEHBIRF-KRWDZBQOSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410995
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 35774664
[2-(2,5-difluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4857838
(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3400881
(3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079891
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871546
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871437
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466529
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 7279016

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7729115) is [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate is CCCCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3F)CC2=O)cc1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QPFNPDNHEHBIRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-2-3-6-16-9-11-18(12-10-16)26-14-17(13-22(26)28)23(29)30-15-21(27)25-20-8-5-4-7-19(20)24/h4-5,7-12,17H,2-3,6,13-15H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).