[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate

C22H23NO4 — CID 7932058

IUPAC[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](OC(=O)[C@@H]2CC=CCC2)c2ccccc2)c1
InChIInChI=1S/C22H23NO4/c1-26-19-14-8-13-18(15-19)23-21(24)20(16-9-4-2-5-10-16)27-22(25)17-11-6-3-7-12-17/h2-6,8-10,13-15,17,20H,7,11-12H2,1H3,(H,23,24)/t17-,20-/m1/s1
InChIKeyOZKGZAIUZNQLQC-YLJYHZDGSA-N
MW365.43 g/mol
LogP4.27
Rot. Bonds6

About [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932058) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7932058
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](OC(=O)[C@@H]2CC=CCC2)c2ccccc2)c1
InChIInChI=1S/C22H23NO4/c1-26-19-14-8-13-18(15-19)23-21(24)20(16-9-4-2-5-10-16)27-22(25)17-11-6-3-7-12-17/h2-6,8-10,13-15,17,20H,7,11-12H2,1H3,(H,23,24)/t17-,20-/m1/s1
InChIKeyOZKGZAIUZNQLQC-YLJYHZDGSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
CID 8019081
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate
CID 37167913
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8639703
(2R)-2-cyano-3-[(1R)-cyclohex-3-en-1-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 98449969
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7981048
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949091
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932062
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenoxy)acetate
CID 2590287
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932060

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7932058) is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate is COc1cccc(NC(=O)[C@H](OC(=O)[C@@H]2CC=CCC2)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is OZKGZAIUZNQLQC-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H23NO4/c1-26-19-14-8-13-18(15-19)23-21(24)20(16-9-4-2-5-10-16)27-22(25)17-11-6-3-7-12-17/h2-6,8-10,13-15,17,20H,7,11-12H2,1H3,(H,23,24)/t17-,20-/m1/s1.
What are the key properties of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).