5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid

C13H14ClFN2O4 — CID 107368736

IUPAC5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)O1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H14ClFN2O4/c14-7-3-8(15)5-9(4-7)17-13(20)16-6-10-1-2-11(21-10)12(18)19/h3-5,10-11H,1-2,6H2,(H,18,19)(H2,16,17,20)
InChIKeyJPRVXCVDWXSRAC-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.23
Rot. Bonds4

About 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid

5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 107368736) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
PubChem CID107368736
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)O1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H14ClFN2O4/c14-7-3-8(15)5-9(4-7)17-13(20)16-6-10-1-2-11(21-10)12(18)19/h3-5,10-11H,1-2,6H2,(H,18,19)(H2,16,17,20)
InChIKeyJPRVXCVDWXSRAC-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
CID 107628968
2-[(3-chloro-5-fluorophenyl)carbamoylamino]acetic acid
CID 107368671
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967
5-[[(2,5-dichlorophenyl)carbamoylamino]methyl]oxolane-2-carboxamide
CID 71919491
4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107368708
3-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107368735
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107368668
5-[[(2-chlorofuran-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 106683549
1-(3,5-dichlorophenyl)-3-[(2-hydroxycyclopentyl)methyl]urea
CID 103709987
(1S,6R)-6-[(3-chloro-5-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107363761
N-(3-chloro-5-fluorophenyl)-2-piperidin-3-ylacetamide
CID 107365833
5-[[(4-acetylphenyl)carbamoylamino]methyl]oxolane-2-carboxamide
CID 75380134

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid (CID 107368736) is 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid is O=C(NCC1CCC(C(=O)O)O1)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is JPRVXCVDWXSRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c14-7-3-8(15)5-9(4-7)17-13(20)16-6-10-1-2-11(21-10)12(18)19/h3-5,10-11H,1-2,6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid?
5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 107368736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).