2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid

C13H12F3NO4 — CID 104855806

IUPAC2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NC(=O)[C@H]1CCCO1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)7-3-4-9(8(6-7)12(19)20)17-11(18)10-2-1-5-21-10/h3-4,6,10H,1-2,5H2,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyMHHCPIILVFDRKG-SNVBAGLBSA-N
MW303.24 g/mol
LogP2.52
Rot. Bonds3

About 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid

2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 104855806) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID104855806
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NC(=O)[C@H]1CCCO1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)7-3-4-9(8(6-7)12(19)20)17-11(18)10-2-1-5-21-10/h3-4,6,10H,1-2,5H2,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyMHHCPIILVFDRKG-SNVBAGLBSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 39964639
5-acetamido-2-(oxolane-2-carbonylamino)benzoic acid
CID 18071014
(2S)-N-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 1245791
4-fluoro-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855570
3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
CID 16774236
3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855724
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302
2-(morpholine-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22268773
N-(2-acetyl-4-bromophenyl)oxolane-2-carboxamide
CID 75503576
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7248012
(2R)-N-[2-(phenylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 7347410
5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 893641

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid (CID 104855806) is 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1NC(=O)[C@H]1CCCO1.
What is the InChIKey of 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is MHHCPIILVFDRKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)7-3-4-9(8(6-7)12(19)20)17-11(18)10-2-1-5-21-10/h3-4,6,10H,1-2,5H2,(H,17,18)(H,19,20)/t10-/m1/s1.
What are the key properties of 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid?
2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 303.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 104855806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).