3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid

C14H16FNO4 — CID 129372952

IUPAC3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@@H]1CCCCO1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4/c15-11-7-9(14(18)19)4-5-12(11)16-13(17)8-10-3-1-2-6-20-10/h4-5,7,10H,1-3,6,8H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyLIKITBBIPBHKDY-JTQLQIEISA-N
MW281.28 g/mol
LogP2.42
Rot. Bonds4

About 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid

3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid (PubChem CID 129372952) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
PubChem CID129372952
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
SMILESO=C(C[C@@H]1CCCCO1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4/c15-11-7-9(14(18)19)4-5-12(11)16-13(17)8-10-3-1-2-6-20-10/h4-5,7,10H,1-3,6,8H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyLIKITBBIPBHKDY-JTQLQIEISA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
2-fluoro-4-[[2-(oxan-2-yl)acetyl]amino]benzoic acid
CID 107792703
4-[[2-(cyclopentylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187706
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-(oxolan-2-yl)acetamide
CID 65160649
3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 63952709
3-fluoro-4-[(2-piperidin-4-ylacetyl)amino]benzoic acid
CID 63188094
3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 65157363
5-methyl-4-[[2-(oxan-2-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 126833546
N-(2,4-difluorophenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825234
2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid
CID 125120862
2-(oxan-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110423473
N-(4-bromonaphthalen-1-yl)-2-(oxan-2-yl)acetamide
CID 115897768

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid (CID 129372952) is 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid is O=C(C[C@@H]1CCCCO1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid?
The InChIKey is LIKITBBIPBHKDY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16FNO4/c15-11-7-9(14(18)19)4-5-12(11)16-13(17)8-10-3-1-2-6-20-10/h4-5,7,10H,1-3,6,8H2,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid?
3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid has a molecular weight of 281.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 129372952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).