methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate

C16H21NO3 — CID 78919538

IUPACmethyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(C)cc2)C1
InChIInChI=1S/C16H21NO3/c1-12-5-7-13(8-6-12)10-15(18)17-9-3-4-14(11-17)16(19)20-2/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyBSXOYCOVTKLFMG-AWEZNQCLSA-N
MW275.35 g/mol
LogP1.95
Rot. Bonds3

About methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate

methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate (PubChem CID 78919538) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
PubChem CID78919538
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(C)cc2)C1
InChIInChI=1S/C16H21NO3/c1-12-5-7-13(8-6-12)10-15(18)17-9-3-4-14(11-17)16(19)20-2/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyBSXOYCOVTKLFMG-AWEZNQCLSA-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

ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146
methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride
CID 67674351
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone
CID 110394612
1-[(3R)-3-hydroxypiperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 93040634
methyl 1-[2-(2,6-dichlorophenyl)acetyl]piperidine-3-carboxylate
CID 78919018
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
methyl 1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]pyrrolidine-3-carboxylate
CID 112733683

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate (CID 78919538) is methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)Cc2ccc(C)cc2)C1.
What is the InChIKey of methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate?
The InChIKey is BSXOYCOVTKLFMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-5-7-13(8-6-12)10-15(18)17-9-3-4-14(11-17)16(19)20-2/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate?
methyl (3S)-1-[2-(4-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 (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).