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

C23H26N2O5 — CID 37167913

IUPAC[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)[C@@H]2CCCN(C(C)=O)C2)c2ccccc2)c1
InChIInChI=1S/C23H26N2O5/c1-16(26)25-13-7-10-18(15-25)23(28)30-21(17-8-4-3-5-9-17)22(27)24-19-11-6-12-20(14-19)29-2/h3-6,8-9,11-12,14,18,21H,7,10,13,15H2,1-2H3,(H,24,27)/t18-,21+/m1/s1
InChIKeyZAKRZIVHTOOOEW-NQIIRXRSSA-N
MW410.47 g/mol
LogP3.18
Rot. Bonds6

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

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate (PubChem CID 37167913) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate
PubChem CID37167913
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)[C@@H]2CCCN(C(C)=O)C2)c2ccccc2)c1
InChIInChI=1S/C23H26N2O5/c1-16(26)25-13-7-10-18(15-25)23(28)30-21(17-8-4-3-5-9-17)22(27)24-19-11-6-12-20(14-19)29-2/h3-6,8-9,11-12,14,18,21H,7,10,13,15H2,1-2H3,(H,24,27)/t18-,21+/m1/s1
InChIKeyZAKRZIVHTOOOEW-NQIIRXRSSA-N
XLogP3.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
CID 8019081
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
CID 37167988
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932058
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate
CID 42928905
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-1-propanoylpiperidine-3-carboxylate
CID 94406897
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate
CID 97005998
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41000605

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate?
The IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate (CID 37167913) is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate.
What is the SMILES notation for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate?
The canonical SMILES for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate is COc1cccc(NC(=O)[C@@H](OC(=O)[C@@H]2CCCN(C(C)=O)C2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate?
The InChIKey is ZAKRZIVHTOOOEW-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16(26)25-13-7-10-18(15-25)23(28)30-21(17-8-4-3-5-9-17)22(27)24-19-11-6-12-20(14-19)29-2/h3-6,8-9,11-12,14,18,21H,7,10,13,15H2,1-2H3,(H,24,27)/t18-,21+/m1/s1.
What are the key properties of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate?
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate is sourced from PubChem (CID 37167913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).