(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid

C14H16FNO4 — CID 7283075

IUPAC(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
SMILESO=C(C[C@H](C(=O)O)[C@H]1CCCO1)Nc1ccc(F)cc1
InChIInChI=1S/C14H16FNO4/c15-9-3-5-10(6-4-9)16-13(17)8-11(14(18)19)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,17)(H,18,19)/t11-,12+/m0/s1
InChIKeyXKDPYFLXGSXHSW-NWDGAFQWSA-N
MW281.28 g/mol
LogP2.03
Rot. Bonds5

About (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid

(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid (PubChem CID 7283075) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
PubChem CID7283075
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
SMILESO=C(C[C@H](C(=O)O)[C@H]1CCCO1)Nc1ccc(F)cc1
InChIInChI=1S/C14H16FNO4/c15-9-3-5-10(6-4-9)16-13(17)8-11(14(18)19)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,17)(H,18,19)/t11-,12+/m0/s1
InChIKeyXKDPYFLXGSXHSW-NWDGAFQWSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 791020
(2R)-4-(4-chloroanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
CID 7769521
(2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 670915
(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 744803
(2R)-4-(cyclohexylamino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 769844
4-(cyclohexylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid
CID 3128933
(2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate
CID 6940387
methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate
CID 82836869
(2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide
CID 9440816
2-(4-fluorophenyl)-N-[4-(oxolan-2-ylmethylamino)phenyl]acetamide
CID 112981193
4-anilino-2-cyclopropyl-4-oxobutanoic acid
CID 165476532
2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]-N-phenylacetamide
CID 93103707

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid?
The IUPAC name of (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid (CID 7283075) is (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid.
What is the SMILES notation for (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid?
The canonical SMILES for (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid is O=C(C[C@H](C(=O)O)[C@H]1CCCO1)Nc1ccc(F)cc1.
What is the InChIKey of (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid?
The InChIKey is XKDPYFLXGSXHSW-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-9-3-5-10(6-4-9)16-13(17)8-11(14(18)19)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,17)(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid?
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid has a molecular weight of 281.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid is sourced from PubChem (CID 7283075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).