2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid

C13H15NO4 — CID 104855634

IUPAC2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
SMILESCc1cc(NC(=O)[C@H]2CCCO2)ccc1C(=O)O
InChIInChI=1S/C13H15NO4/c1-8-7-9(4-5-10(8)13(16)17)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyFAINPHBIQPORRM-LLVKDONJSA-N
MW249.27 g/mol
LogP1.81
Rot. Bonds3

About 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid

2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid (PubChem CID 104855634) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
PubChem CID104855634
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
SMILESCc1cc(NC(=O)[C@H]2CCCO2)ccc1C(=O)O
InChIInChI=1S/C13H15NO4/c1-8-7-9(4-5-10(8)13(16)17)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyFAINPHBIQPORRM-LLVKDONJSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
CID 63652254
2-hydroxy-4-(oxolane-2-carbonylamino)benzoic acid
CID 16775215
2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 113462421
2-hydroxy-5-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7268809
5-acetamido-2-(oxolane-2-carbonylamino)benzoic acid
CID 18071014
(2R)-N-(4-bromo-3,5-dimethylphenyl)oxolane-2-carboxamide
CID 103582033
N-[4-(3,4-dimethylanilino)phenyl]oxolane-2-carboxamide
CID 112986357
N-(3-methyl-4-sulfamoylphenyl)oxolane-2-carboxamide
CID 43133994
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
CID 16774236
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid (CID 104855634) is 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid is Cc1cc(NC(=O)[C@H]2CCCO2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid?
The InChIKey is FAINPHBIQPORRM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-7-9(4-5-10(8)13(16)17)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1.
What are the key properties of 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid?
2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 104855634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).