[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C15H15ClFNO3 — CID 9065488

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1C=CCC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C15H15ClFNO3/c16-11-5-6-13(12(17)8-11)18-14(19)9-21-15(20)7-10-3-1-2-4-10/h1,3,5-6,8,10H,2,4,7,9H2,(H,18,19)/t10-/m0/s1
InChIKeyMIZMKRGBTDIGPQ-JTQLQIEISA-N
MW311.74 g/mol
LogP3.32
Rot. Bonds5

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065488) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID9065488
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1C=CCC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C15H15ClFNO3/c16-11-5-6-13(12(17)8-11)18-14(19)9-21-15(20)7-10-3-1-2-4-10/h1,3,5-6,8,10H,2,4,7,9H2,(H,18,19)/t10-/m0/s1
InChIKeyMIZMKRGBTDIGPQ-JTQLQIEISA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065420
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065461
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065408
[2-(4-chloroanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065493
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065484
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065495
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932942
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9066166
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065446
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066189
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065405
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065392

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 9065488) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is O=C(COC(=O)C[C@H]1C=CCC1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is MIZMKRGBTDIGPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15ClFNO3/c16-11-5-6-13(12(17)8-11)18-14(19)9-21-15(20)7-10-3-1-2-4-10/h1,3,5-6,8,10H,2,4,7,9H2,(H,18,19)/t10-/m0/s1.
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 311.74 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).