methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate

C17H23NO3 — CID 78919193

IUPACmethyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CCc2ccc(C)cc2)C1
InChIInChI=1S/C17H23NO3/c1-13-5-7-14(8-6-13)9-10-16(19)18-11-3-4-15(12-18)17(20)21-2/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyTXUNTAQJAMZNQX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.34
Rot. Bonds4

About methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate

methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate (PubChem CID 78919193) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
PubChem CID78919193
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CCc2ccc(C)cc2)C1
InChIInChI=1S/C17H23NO3/c1-13-5-7-14(8-6-13)9-10-16(19)18-11-3-4-15(12-18)17(20)21-2/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyTXUNTAQJAMZNQX-UHFFFAOYSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
CID 115533094
1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 80660782
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
(3S)-N-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967020
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate
CID 95235975
(3R)-N-(cyclopropylmethyl)-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxamide
CID 94202656

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate (CID 78919193) is methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)CCc2ccc(C)cc2)C1.
What is the InChIKey of methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate?
The InChIKey is TXUNTAQJAMZNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-5-7-14(8-6-13)9-10-16(19)18-11-3-4-15(12-18)17(20)21-2/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate?
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).