(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid

C15H21NO3 — CID 93048464

IUPAC(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO3/c1-19-14-6-4-12(5-7-14)8-10-16-9-2-3-13(11-16)15(17)18/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyQEFVLVOQVFQSEB-ZDUSSCGKSA-N
MW263.34 g/mol
LogP2.03
Rot. Bonds5

About (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid

(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid (PubChem CID 93048464) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
PubChem CID93048464
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO3/c1-19-14-6-4-12(5-7-14)8-10-16-9-2-3-13(11-16)15(17)18/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyQEFVLVOQVFQSEB-ZDUSSCGKSA-N
XLogP2.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255469
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
N'-hydroxy-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboximidamide
CID 65444861
1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82256028
1-[2-[4-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid
CID 163432258
2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]acetamide
CID 69347773
1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538
1-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155543637
1-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyl]piperidine-3-carboxylic acid
CID 10252950
1-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43440705
1-[3-(4-methoxy-2-methylphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82073354

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid (CID 93048464) is (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid is COc1ccc(CCN2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid?
The InChIKey is QEFVLVOQVFQSEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-19-14-6-4-12(5-7-14)8-10-16-9-2-3-13(11-16)15(17)18/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 93048464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).