2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid

C12H12FNO4 — CID 113462407

IUPAC2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1c(F)cccc1NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C12H12FNO4/c13-7-3-1-4-8(10(7)12(16)17)14-11(15)9-5-2-6-18-9/h1,3-4,9H,2,5-6H2,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyBQTBLIJWJFAJRQ-VIFPVBQESA-N
MW253.23 g/mol
LogP1.64
Rot. Bonds3

About 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid

2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid (PubChem CID 113462407) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
PubChem CID113462407
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1c(F)cccc1NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C12H12FNO4/c13-7-3-1-4-8(10(7)12(16)17)14-11(15)9-5-2-6-18-9/h1,3-4,9H,2,5-6H2,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyBQTBLIJWJFAJRQ-VIFPVBQESA-N
XLogP1.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-3-fluorophenyl)oxolane-2-carboxamide
CID 43580330
4-fluoro-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855570
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7248012
(2,6-difluorophenyl)-(oxolan-2-yl)methanone
CID 65331301
N-(2-phenylphenyl)oxolane-2-carboxamide
CID 2995133
N-(2,3-dichlorophenyl)oxolane-2-carboxamide
CID 3155144
(2S)-N-[2-tert-butyl-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 58409794
N-(3-hydroxy-2-methylphenyl)oxolane-2-carboxamide
CID 64793799
2-[2-[[(2S)-oxolane-2-carbonyl]amino]phenyl]acetic acid
CID 104855642
2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid
CID 64767259
N-(5,6,7,8-tetrahydronaphthalen-1-yl)oxolane-2-carboxamide
CID 42904447
N-phenyloxolane-2-carboxamide
CID 3453643

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid (CID 113462407) is 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid is O=C(O)c1c(F)cccc1NC(=O)[C@@H]1CCCO1.
What is the InChIKey of 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
The InChIKey is BQTBLIJWJFAJRQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12FNO4/c13-7-3-1-4-8(10(7)12(16)17)14-11(15)9-5-2-6-18-9/h1,3-4,9H,2,5-6H2,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid has a molecular weight of 253.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 113462407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).