methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate

C16H21NO3 — CID 78919146

IUPACmethyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)Cc2ccccc2C)C1
InChIInChI=1S/C16H21NO3/c1-12-6-3-4-7-13(12)10-15(18)17-9-5-8-14(11-17)16(19)20-2/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyCNMAKGUPVSYFFK-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.95
Rot. Bonds3

About methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate

methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate (PubChem CID 78919146) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
PubChem CID78919146
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)Cc2ccccc2C)C1
InChIInChI=1S/C16H21NO3/c1-12-6-3-4-7-13(12)10-15(18)17-9-5-8-14(11-17)16(19)20-2/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyCNMAKGUPVSYFFK-UHFFFAOYSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[2-(2-methylphenyl)acetyl]pyrrolidine-3-carboxylate
CID 113226248
methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
methyl 1-[2-(2,6-dichlorophenyl)acetyl]piperidine-3-carboxylate
CID 78919018
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
methyl 1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 108731344
methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate
CID 97254802
methyl (3S)-1-(2-hydroxy-3-methylbenzoyl)piperidine-3-carboxylate
CID 78919388
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
1-[3-(methylamino)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
CID 119259854

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate (CID 78919146) is methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)Cc2ccccc2C)C1.
What is the InChIKey of methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate?
The InChIKey is CNMAKGUPVSYFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-6-3-4-7-13(12)10-15(18)17-9-5-8-14(11-17)16(19)20-2/h3-4,6-7,14H,5,8-11H2,1-2H3.
What are the key properties of methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate?
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).