2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid

C15H21NO2 — CID 129434571

IUPAC2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid
SMILESCC[C@H]1CN(CC(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-12-10-16(11-15(17)18)9-8-14(12)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyHQJYPIKIQDVROW-GXTWGEPZSA-N
MW247.34 g/mol
LogP2.59
Rot. Bonds4

About 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid

2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid (PubChem CID 129434571) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid
PubChem CID129434571
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid
SMILESCC[C@H]1CN(CC(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-12-10-16(11-15(17)18)9-8-14(12)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyHQJYPIKIQDVROW-GXTWGEPZSA-N
XLogP2.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-amino-4-phenylpiperidin-1-yl)acetic acid
CID 174681284
3-ethyl-1-(2-methylsulfonylethyl)-4-phenylpiperidine
CID 71983624
(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid
CID 124683616
2-[2-(3-ethyl-4-phenylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 71866626
3-amino-1-(3-ethyl-4-phenylpiperidin-1-yl)butan-1-one
CID 119817681
3-amino-1-(3-ethyl-4-phenylpiperidin-1-yl)-2-methylbutan-1-one
CID 120502202
(3S,4S)-1-cyclobutyl-3-ethyl-4-phenylpiperidine
CID 134203274
2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 136583741
[(3S,4R)-1-butyl-4-phenylpiperidin-3-yl]methanol
CID 70364830
(2S)-2-amino-1-(3-ethyl-4-phenylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119817662
1-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]-2-propylsulfonylethanone
CID 95935278
1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 84585365

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid (CID 129434571) is 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid is CC[C@H]1CN(CC(=O)O)CC[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid?
The InChIKey is HQJYPIKIQDVROW-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-12-10-16(11-15(17)18)9-8-14(12)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,17,18)/t12-,14+/m0/s1.
What are the key properties of 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid?
2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid has a molecular weight of 247.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid is sourced from PubChem (CID 129434571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).