[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

C16H17Cl2NO3 — CID 9065612

IUPAC[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESC[C@H](OC(=O)C[C@@H]1C=CCC1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-10(22-15(20)8-11-4-2-3-5-11)16(21)19-14-7-6-12(17)9-13(14)18/h2,4,6-7,9-11H,3,5,8H2,1H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyGSFANLWEOVRFTP-WDEREUQCSA-N
MW342.22 g/mol
LogP4.22
Rot. Bonds5

About [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065612) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
PubChem CID9065612
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESC[C@H](OC(=O)C[C@@H]1C=CCC1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-10(22-15(20)8-11-4-2-3-5-11)16(21)19-14-7-6-12(17)9-13(14)18/h2,4,6-7,9-11H,3,5,8H2,1H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyGSFANLWEOVRFTP-WDEREUQCSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.22
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

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999464
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9066029
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 8999485
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065769
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999571
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999472
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065898
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066003
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932065
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999476
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066053

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (CID 9065612) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is C[C@H](OC(=O)C[C@@H]1C=CCC1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The InChIKey is GSFANLWEOVRFTP-WDEREUQCSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-10(22-15(20)8-11-4-2-3-5-11)16(21)19-14-7-6-12(17)9-13(14)18/h2,4,6-7,9-11H,3,5,8H2,1H3,(H,19,21)/t10-,11+/m0/s1.
What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate has a molecular weight of 342.22 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).