4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid

C13H14ClFN2O4 — CID 66265530

IUPAC4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)Nc1ccc(Cl)cc1F)C1COCC1C(=O)O
InChIInChI=1S/C13H14ClFN2O4/c1-17(11-6-21-5-8(11)12(18)19)13(20)16-10-3-2-7(14)4-9(10)15/h2-4,8,11H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyXCTUVCWVUMEDPD-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.04
Rot. Bonds3

About 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid

4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66265530) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66265530
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)Nc1ccc(Cl)cc1F)C1COCC1C(=O)O
InChIInChI=1S/C13H14ClFN2O4/c1-17(11-6-21-5-8(11)12(18)19)13(20)16-10-3-2-7(14)4-9(10)15/h2-4,8,11H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyXCTUVCWVUMEDPD-UHFFFAOYSA-N
XLogP2.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 107529809
4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66237354
4-[(3-chlorophenyl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266331
4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266334
4-[ethyl-[(2-fluorophenyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66246238
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266895
4-[(3-ethylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266098
3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea
CID 95972892
4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66267854
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid
CID 66236573
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid (CID 66265530) is 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid is CN(C(=O)Nc1ccc(Cl)cc1F)C1COCC1C(=O)O.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is XCTUVCWVUMEDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c1-17(11-6-21-5-8(11)12(18)19)13(20)16-10-3-2-7(14)4-9(10)15/h2-4,8,11H,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66265530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).