[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C23H24FNO4 — CID 2369876

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C2(c3ccccc3F)CCCC2)c1
InChIInChI=1S/C23H24FNO4/c1-15(26)17-8-7-9-18(14-17)25-21(27)16(2)29-22(28)23(12-5-6-13-23)19-10-3-4-11-20(19)24/h3-4,7-11,14,16H,5-6,12-13H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyMXUOBPJWFDEOQH-INIZCTEOSA-N
MW397.45 g/mol
LogP4.41
Rot. Bonds6

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2369876) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2369876
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C2(c3ccccc3F)CCCC2)c1
InChIInChI=1S/C23H24FNO4/c1-15(26)17-8-7-9-18(14-17)25-21(27)16(2)29-22(28)23(12-5-6-13-23)19-10-3-4-11-20(19)24/h3-4,7-11,14,16H,5-6,12-13H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyMXUOBPJWFDEOQH-INIZCTEOSA-N
XLogP4.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-1-(2-fluorophenyl)cyclobutane-1-carboxamide
CID 110438589
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661524
N-(3-acetylphenyl)-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110423595
[(2S)-1-anilino-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 40651443
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661352
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661448
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717472
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718196
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718197
trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776691
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 2369876) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C2(c3ccccc3F)CCCC2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is MXUOBPJWFDEOQH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-15(26)17-8-7-9-18(14-17)25-21(27)16(2)29-22(28)23(12-5-6-13-23)19-10-3-4-11-20(19)24/h3-4,7-11,14,16H,5-6,12-13H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2369876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).