4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid

C13H14ClFN2O4 — CID 66240770

IUPAC4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)NC1COCC1C(=O)O
InChIInChI=1S/C13H14ClFN2O4/c14-9-3-7(1-2-10(9)15)4-16-13(20)17-11-6-21-5-8(11)12(18)19/h1-3,8,11H,4-6H2,(H,18,19)(H2,16,17,20)
InChIKeyFSTPIPSZGRVWAQ-UHFFFAOYSA-N
MW316.72 g/mol
LogP1.38
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid

4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66240770) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID66240770
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)NC1COCC1C(=O)O
InChIInChI=1S/C13H14ClFN2O4/c14-9-3-7(1-2-10(9)15)4-16-13(20)17-11-6-21-5-8(11)12(18)19/h1-3,8,11H,4-6H2,(H,18,19)(H2,16,17,20)
InChIKeyFSTPIPSZGRVWAQ-UHFFFAOYSA-N
XLogP1.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240540
2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 103248806
4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66239975
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 107576429
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
4-[(2,5-dichlorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66221387
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 62539440
4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66222666
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid (CID 66240770) is 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid is O=C(NCc1ccc(F)c(Cl)c1)NC1COCC1C(=O)O.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is FSTPIPSZGRVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c14-9-3-7(1-2-10(9)15)4-16-13(20)17-11-6-21-5-8(11)12(18)19/h1-3,8,11H,4-6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66240770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).