3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid

C16H22FNO2 — CID 95722232

IUPAC3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@H](CCc2ccccc2F)C1
InChIInChI=1S/C16H22FNO2/c17-15-6-2-1-5-14(15)8-7-13-4-3-10-18(12-13)11-9-16(19)20/h1-2,5-6,13H,3-4,7-12H2,(H,19,20)/t13-/m1/s1
InChIKeyDMTXEXNPFGWZAS-CYBMUJFWSA-N
MW279.35 g/mol
LogP2.94
Rot. Bonds6

About 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid

3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid (PubChem CID 95722232) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid
PubChem CID95722232
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@H](CCc2ccccc2F)C1
InChIInChI=1S/C16H22FNO2/c17-15-6-2-1-5-14(15)8-7-13-4-3-10-18(12-13)11-9-16(19)20/h1-2,5-6,13H,3-4,7-12H2,(H,19,20)/t13-/m1/s1
InChIKeyDMTXEXNPFGWZAS-CYBMUJFWSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid
CID 56906622
2-[2-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethyl]pyridine
CID 56906648
N-tert-butyl-2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]acetamide
CID 95716250
(1-aminocyclopropyl)-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95552859
[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
CID 50978916
[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95463500
5-[[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-N-methylfuran-2-carboxamide
CID 95712924
(3R)-3-[2-(2-fluorophenyl)ethyl]-1-[3-(5-methyltetrazol-1-yl)propyl]piperidine
CID 95719167
1-[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 26335077
3-[3-(fluoromethyl)piperidin-1-yl]propanoic acid
CID 121200949
N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-3-morpholin-4-ylpropanamide
CID 26332764
[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 25384762

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid (CID 95722232) is 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC[C@H](CCc2ccccc2F)C1.
What is the InChIKey of 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid?
The InChIKey is DMTXEXNPFGWZAS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22FNO2/c17-15-6-2-1-5-14(15)8-7-13-4-3-10-18(12-13)11-9-16(19)20/h1-2,5-6,13H,3-4,7-12H2,(H,19,20)/t13-/m1/s1.
What are the key properties of 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid?
3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid has a molecular weight of 279.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 95722232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).