(2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid

C17H25NO3 — CID 124623051

IUPAC(2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CCC(OCCc2ccccc2)CC1
InChIInChI=1S/C17H25NO3/c1-2-16(17(19)20)18-11-8-15(9-12-18)21-13-10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyKPBHZGFBUVPQOE-INIZCTEOSA-N
MW291.39 g/mol
LogP2.57
Rot. Bonds7

About (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid

(2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid (PubChem CID 124623051) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid
PubChem CID124623051
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CCC(OCCc2ccccc2)CC1
InChIInChI=1S/C17H25NO3/c1-2-16(17(19)20)18-11-8-15(9-12-18)21-13-10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyKPBHZGFBUVPQOE-INIZCTEOSA-N
XLogP2.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-(2-chlorophenyl)phenyl]methoxy]piperidin-1-yl]butanoic acid
CID 19874287
1-methyl-4-(2-phenylethoxy)piperidine
CID 18722996
(2S)-2-amino-1-[4-(2-phenylethoxy)piperidin-1-yl]propan-1-one
CID 119299189
(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid
CID 124725723
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
2-[4-(3-fluorophenoxy)piperidin-1-yl]butanoic acid
CID 138037841
2-cyclobutyloxyethylbenzene
CID 54003575
(2S)-2-(4-phenylmethoxypiperidin-1-yl)hexanamide
CID 95255810
1-methyl-4-[4-(2-phenylethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 75462351
2-[4-(pyridin-2-yloxymethyl)piperidin-1-yl]butanoic acid
CID 167781295
3-amino-2-(4-ethoxypiperidin-1-yl)propanoic acid
CID 64693139
(4-methoxypiperidin-4-yl)-[4-(2-phenylethoxy)piperidin-1-yl]methanone;hydrochloride
CID 119741426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid (CID 124623051) is (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid is CC[C@@H](C(=O)O)N1CCC(OCCc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid?
The InChIKey is KPBHZGFBUVPQOE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-16(17(19)20)18-11-8-15(9-12-18)21-13-10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid?
(2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 124623051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).