[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

C16H17Cl2NO3 — CID 7932065

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC=CCC1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-10(22-16(21)11-5-3-2-4-6-11)15(20)19-14-8-7-12(17)9-13(14)18/h2-3,7-11H,4-6H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyYSXJDYMTRTUZSP-MNOVXSKESA-N
MW342.22 g/mol
LogP4.22
Rot. Bonds4

About [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932065) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932065
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC=CCC1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-10(22-16(21)11-5-3-2-4-6-11)15(20)19-14-8-7-12(17)9-13(14)18/h2-3,7-11H,4-6H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyYSXJDYMTRTUZSP-MNOVXSKESA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932060
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932062
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46624682
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932488
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8947902
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948112
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065612
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932203
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932470
1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
CID 55443163

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932065) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is C[C@@H](OC(=O)[C@H]1CC=CCC1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is YSXJDYMTRTUZSP-MNOVXSKESA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-10(22-16(21)11-5-3-2-4-6-11)15(20)19-14-8-7-12(17)9-13(14)18/h2-3,7-11H,4-6H2,1H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 342.22 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).