[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C21H21ClFNO3 — CID 8574634

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H21ClFNO3/c1-14(19(25)24-18-7-3-2-6-17(18)22)27-20(26)21(12-4-5-13-21)15-8-10-16(23)11-9-15/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyUDABXLOFFPJJIR-AWEZNQCLSA-N
MW389.85 g/mol
LogP4.86
Rot. Bonds5

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 8574634) has the molecular formula C21H21ClFNO3 and a molecular weight of 389.85 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID8574634
Molecular FormulaC21H21ClFNO3
Molecular Weight389.85 g/mol
Exact Mass389.12
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H21ClFNO3/c1-14(19(25)24-18-7-3-2-6-17(18)22)27-20(26)21(12-4-5-13-21)15-8-10-16(23)11-9-15/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyUDABXLOFFPJJIR-AWEZNQCLSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574581
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574804
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2358022
[(2S)-1-anilino-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 40651443
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 46618622
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866380
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866426
N-(2-chlorophenyl)-2-(4-fluoroanilino)propanamide
CID 51242355
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2103665
(2R)-2-(2-bromo-4-fluorophenoxy)-N-(2-chlorophenyl)propanamide
CID 8728698
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574749
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061243

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 8574634) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is C[C@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is UDABXLOFFPJJIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClFNO3/c1-14(19(25)24-18-7-3-2-6-17(18)22)27-20(26)21(12-4-5-13-21)15-8-10-16(23)11-9-15/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 389.85 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 8574634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).