[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate

C20H21NO4 — CID 8019081

IUPAC[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)C2CCC2)c2ccccc2)c1
InChIInChI=1S/C20H21NO4/c1-24-17-12-6-11-16(13-17)21-19(22)18(14-7-3-2-4-8-14)25-20(23)15-9-5-10-15/h2-4,6-8,11-13,15,18H,5,9-10H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyWSHJXSHTIHNLAN-SFHVURJKSA-N
MW339.39 g/mol
LogP3.72
Rot. Bonds6

About [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate (PubChem CID 8019081) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
PubChem CID8019081
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)C2CCC2)c2ccccc2)c1
InChIInChI=1S/C20H21NO4/c1-24-17-12-6-11-16(13-17)21-19(22)18(14-7-3-2-4-8-14)25-20(23)15-9-5-10-15/h2-4,6-8,11-13,15,18H,5,9-10H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyWSHJXSHTIHNLAN-SFHVURJKSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate
CID 37167913
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932058
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7981048
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclopropanecarboxylate
CID 7863853
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate?
The IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate (CID 8019081) is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate.
What is the SMILES notation for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate?
The canonical SMILES for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate is COc1cccc(NC(=O)[C@@H](OC(=O)C2CCC2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate?
The InChIKey is WSHJXSHTIHNLAN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-17-12-6-11-16(13-17)21-19(22)18(14-7-3-2-4-8-14)25-20(23)15-9-5-10-15/h2-4,6-8,11-13,15,18H,5,9-10H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate?
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate is sourced from PubChem (CID 8019081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).