(2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid

C16H22FNO3 — CID 129401525

IUPAC(2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CCC([C@@H](O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FNO3/c1-2-14(16(20)21)18-9-7-12(8-10-18)15(19)11-3-5-13(17)6-4-11/h3-6,12,14-15,19H,2,7-10H2,1H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyKVDROPJYJHTWGA-GJZGRUSLSA-N
MW295.35 g/mol
LogP2.43
Rot. Bonds5

About (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid

(2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid (PubChem CID 129401525) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid
PubChem CID129401525
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CCC([C@@H](O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FNO3/c1-2-14(16(20)21)18-9-7-12(8-10-18)15(19)11-3-5-13(17)6-4-11/h3-6,12,14-15,19H,2,7-10H2,1H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyKVDROPJYJHTWGA-GJZGRUSLSA-N
XLogP2.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
CID 111434247
N,N-diethyl-2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propanamide
CID 111109173
2-[4-(1-hydroxyethyl)piperidin-1-yl]butanoic acid
CID 103519870
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 111109463
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 111109219
4-[(4-fluorophenyl)-hydroxymethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 111109261
N-ethyl-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propanamide
CID 111109172
2-[4-(3-fluorophenoxy)piperidin-1-yl]butanoic acid
CID 138037841
(4-fluorophenyl)-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methanol
CID 111434911
(4,5-dimethylthiophen-2-yl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109363
N-ethyl-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-oxobutanamide
CID 111434257
(2,5-dimethylphenyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid (CID 129401525) is (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid is CC[C@@H](C(=O)O)N1CCC([C@@H](O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid?
The InChIKey is KVDROPJYJHTWGA-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-2-14(16(20)21)18-9-7-12(8-10-18)15(19)11-3-5-13(17)6-4-11/h3-6,12,14-15,19H,2,7-10H2,1H3,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid?
(2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid has a molecular weight of 295.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 129401525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).