methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate

C15H21NO2 — CID 22856993

IUPACmethyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate
SMILESCCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C15H21NO2/c1-3-16-9-5-8-14(11-16)12-6-4-7-13(10-12)15(17)18-2/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3/t14-/m1/s1
InChIKeySNKPKJWGOLSNBT-CQSZACIVSA-N
MW247.34 g/mol
LogP2.67
Rot. Bonds3

About methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate

methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate (PubChem CID 22856993) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate
PubChem CID22856993
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate
SMILESCCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C15H21NO2/c1-3-16-9-5-8-14(11-16)12-6-4-7-13(10-12)15(17)18-2/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3/t14-/m1/s1
InChIKeySNKPKJWGOLSNBT-CQSZACIVSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-cyclohexylbenzoate
CID 67160762
(3S)-1-ethyl-3-(3-methoxyphenyl)piperidine
CID 22856997
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
N-ethyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788858
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424
3-(3-propanoylphenyl)piperidine-1-carbaldehyde
CID 176580605
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[3-(dimethylcarbamoyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 50788867
3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 46334239
(3R)-3-[3-(dimethylcarbamoyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 92890984
3-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 22856989
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate?
The IUPAC name of methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate (CID 22856993) is methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate?
The canonical SMILES for methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate is CCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1.
What is the InChIKey of methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate?
The InChIKey is SNKPKJWGOLSNBT-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-16-9-5-8-14(11-16)12-6-4-7-13(10-12)15(17)18-2/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate?
methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate is sourced from PubChem (CID 22856993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).