(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid

C15H21NO3 — CID 25030154

IUPAC(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C[C@]2(C(=O)O)CCCCN2)cc1
InChIInChI=1S/C15H21NO3/c1-2-19-13-7-5-12(6-8-13)11-15(14(17)18)9-3-4-10-16-15/h5-8,16H,2-4,9-11H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyFWSPQOYSDBTIRP-HNNXBMFYSA-N
MW263.34 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid

(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 25030154) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID25030154
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C[C@]2(C(=O)O)CCCCN2)cc1
InChIInChI=1S/C15H21NO3/c1-2-19-13-7-5-12(6-8-13)11-15(14(17)18)9-3-4-10-16-15/h5-8,16H,2-4,9-11H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyFWSPQOYSDBTIRP-HNNXBMFYSA-N
XLogP2.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761830
2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 83079953
(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 46741252
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398141
2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 115103734
2-[(4-phenylphenyl)methyl]-N-propan-2-ylpiperidine-2-carboxamide
CID 155984896
3-[(4-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 83691018
[1-[(4-ethoxyphenyl)methyl]cyclopropyl]methanol
CID 116928851
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
1-(4-ethoxyphenoxy)cyclohexane-1-carboxylic acid
CID 82133597
(2S)-2-propylpiperidine-2-carboxylic acid
CID 101384273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 25030154) is (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(C[C@]2(C(=O)O)CCCCN2)cc1.
What is the InChIKey of (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is FWSPQOYSDBTIRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-19-13-7-5-12(6-8-13)11-15(14(17)18)9-3-4-10-16-15/h5-8,16H,2-4,9-11H2,1H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 25030154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).