2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid

C13H16N2O5 — CID 115411627

IUPAC2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C2(N)CCOC2)c1
InChIInChI=1S/C13H16N2O5/c1-19-8-2-3-9(11(16)17)10(6-8)15-12(18)13(14)4-5-20-7-13/h2-3,6H,4-5,7,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyOBWCJVRISVSJMO-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.45
Rot. Bonds4

About 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid

2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid (PubChem CID 115411627) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid
PubChem CID115411627
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C2(N)CCOC2)c1
InChIInChI=1S/C13H16N2O5/c1-19-8-2-3-9(11(16)17)10(6-8)15-12(18)13(14)4-5-20-7-13/h2-3,6H,4-5,7,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyOBWCJVRISVSJMO-UHFFFAOYSA-N
XLogP0.45
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid
CID 115294490
4-[(3-aminooxolane-3-carbonyl)amino]-2-hydroxybenzoic acid
CID 64892164
2-[(1-aminocyclohexanecarbonyl)amino]-5-methoxybenzoic acid
CID 115411455
4-methoxy-2-[(4-methylpiperidine-4-carbonyl)amino]benzoic acid
CID 115411549
4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103869180
5-[(3-aminooxolane-3-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 64892399
(4-aminooxan-4-yl)-(4-methoxy-2-methylphenyl)methanone
CID 116604665
4-amino-N-(3-methoxyphenyl)oxane-4-carboxamide
CID 115293571
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
1-amino-N-(2,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 65466971
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
3-amino-N-(2-methoxy-3-pyridinyl)oxolane-3-carboxamide
CID 64891921

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid (CID 115411627) is 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)C2(N)CCOC2)c1.
What is the InChIKey of 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid?
The InChIKey is OBWCJVRISVSJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-19-8-2-3-9(11(16)17)10(6-8)15-12(18)13(14)4-5-20-7-13/h2-3,6H,4-5,7,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid?
2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 115411627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).