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

C12H13FN2O4 — CID 103869180

IUPAC4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
SMILESNC1(C(=O)Nc2ccc(C(=O)O)c(F)c2)CCOC1
InChIInChI=1S/C12H13FN2O4/c13-9-5-7(1-2-8(9)10(16)17)15-11(18)12(14)3-4-19-6-12/h1-2,5H,3-4,6,14H2,(H,15,18)(H,16,17)
InChIKeySUWYRKIYOXSIMI-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.58
Rot. Bonds3

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

4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid (PubChem CID 103869180) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
PubChem CID103869180
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
SMILESNC1(C(=O)Nc2ccc(C(=O)O)c(F)c2)CCOC1
InChIInChI=1S/C12H13FN2O4/c13-9-5-7(1-2-8(9)10(16)17)15-11(18)12(14)3-4-19-6-12/h1-2,5H,3-4,6,14H2,(H,15,18)(H,16,17)
InChIKeySUWYRKIYOXSIMI-UHFFFAOYSA-N
XLogP0.58
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-aminooxolane-3-carbonyl)amino]-2-hydroxybenzoic acid
CID 64892164
3-amino-N-(3,4-dimethylphenyl)oxolane-3-carboxamide
CID 64891886
4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide
CID 113280837
5-[(3-aminooxolane-3-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 64892399
5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115294923
2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411627
3-amino-N-(6-bromonaphthalen-2-yl)oxolane-3-carboxamide
CID 81259878
3-amino-N-(4-carbamoylphenyl)oxolane-3-carboxamide
CID 64891880
4-amino-N-(4-fluoro-3-methoxyphenyl)oxane-4-carboxamide
CID 114839694
3-amino-N-[4-(pyrrolidin-1-ylmethyl)phenyl]oxolane-3-carboxamide
CID 64894153
3-amino-N-[4-(methylcarbamoylamino)phenyl]oxolane-3-carboxamide
CID 64892532
3-amino-N-(3-fluoro-4-pyridinyl)oxolane-3-carboxamide
CID 107594990

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid (CID 103869180) is 4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid is NC1(C(=O)Nc2ccc(C(=O)O)c(F)c2)CCOC1.
What is the InChIKey of 4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid?
The InChIKey is SUWYRKIYOXSIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-9-5-7(1-2-8(9)10(16)17)15-11(18)12(14)3-4-19-6-12/h1-2,5H,3-4,6,14H2,(H,15,18)(H,16,17).
What are the key properties of 4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid?
4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid has a molecular weight of 268.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 103869180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).