(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid

C13H14FNO3 — CID 25418490

IUPAC(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
SMILESO=C1CCN([C@H](C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H14FNO3/c14-10-3-1-9(2-4-10)12(13(17)18)15-7-5-11(16)6-8-15/h1-4,12H,5-8H2,(H,17,18)/t12-/m0/s1
InChIKeyBDORXXXEFSZGOZ-LBPRGKRZSA-N
MW251.26 g/mol
LogP1.62
Rot. Bonds3

About (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid

(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid (PubChem CID 25418490) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
PubChem CID25418490
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
SMILESO=C1CCN([C@H](C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H14FNO3/c14-10-3-1-9(2-4-10)12(13(17)18)15-7-5-11(16)6-8-15/h1-4,12H,5-8H2,(H,17,18)/t12-/m0/s1
InChIKeyBDORXXXEFSZGOZ-LBPRGKRZSA-N
XLogP1.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 84746485
2-(4-chlorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 82345122
2-(4-tert-butylphenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 84751205
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid
CID 82345138
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 155953672
2-(4-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82114619
2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid
CID 155956084
2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid
CID 136550246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid?
The IUPAC name of (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid (CID 25418490) is (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid is O=C1CCN([C@H](C(=O)O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid?
The InChIKey is BDORXXXEFSZGOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-10-3-1-9(2-4-10)12(13(17)18)15-7-5-11(16)6-8-15/h1-4,12H,5-8H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid?
(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid has a molecular weight of 251.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid is sourced from PubChem (CID 25418490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).