ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate

C16H23NO2 — CID 2838204

IUPACethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cccc(C)c2)C1
InChIInChI=1S/C16H23NO2/c1-3-19-16(18)15-8-5-9-17(12-15)11-14-7-4-6-13(2)10-14/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3
InChIKeyACXKBSSRVBDYHM-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.77
Rot. Bonds4

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

ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 2838204) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID2838204
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cccc(C)c2)C1
InChIInChI=1S/C16H23NO2/c1-3-19-16(18)15-8-5-9-17(12-15)11-14-7-4-6-13(2)10-14/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3
InChIKeyACXKBSSRVBDYHM-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
CID 102623
Ethyl 1-(4-biphenylylmethyl)-3-piperidinecarboxylate
CID 2838654
Ethyl 1-(2-phenylethyl)-3-piperidinecarboxylate
CID 2845965
Ethyl 1-(3-phenyl-2-propen-1-yl)-3-piperidinecarboxylate
CID 5721691
methyl 3,4-cis-N-methyl-4-phenylpiperidine-3-carboxylate
CID 42145
3-Piperidinecarboxylic acid, 4-oxo-1-(2-phenylethyl)-, ethyl ester, hydrochloride (1:1)
CID 70576
Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 102624
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
Ethyl 1-(2-methylbenzyl)-3-piperidinecarboxylate
CID 2837947
Ethyl 1-(2-fluorobenzyl)piperidine-3-carboxylate
CID 2838130
Ethyl 1-(2-chlorobenzyl)piperidine-3-carboxylate
CID 2838273

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate (CID 2838204) is ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2cccc(C)c2)C1.
What is the InChIKey of ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is ACXKBSSRVBDYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-19-16(18)15-8-5-9-17(12-15)11-14-7-4-6-13(2)10-14/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3.
What are the key properties of ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 2838204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).