5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid

C14H15F2NO4 — CID 102688105

IUPAC5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C14H15F2NO4/c1-17(7-8-2-3-9(15)10(16)6-8)13(18)11-4-5-12(21-11)14(19)20/h2-3,6,11-12H,4-5,7H2,1H3,(H,19,20)
InChIKeyUKSCDIVFDYALRL-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.56
Rot. Bonds4

About 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid

5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 102688105) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID102688105
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C14H15F2NO4/c1-17(7-8-2-3-9(15)10(16)6-8)13(18)11-4-5-12(21-11)14(19)20/h2-3,6,11-12H,4-5,7H2,1H3,(H,19,20)
InChIKeyUKSCDIVFDYALRL-UHFFFAOYSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-hydroxyphenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688209
5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688168
(2R,5S)-5-[(3,4-difluorophenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945093
N-[(3,4-difluorophenyl)methyl]-N-methylspiro[2.5]octane-6-carboxamide
CID 146136290
4-(aminomethyl)-N-[(3,4-difluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79512301
5-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]oxolane-2-carboxylic acid
CID 62300639
(2R,5S)-5-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944233
(2R,5S)-5-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944535
(2S)-N-[(3,4-difluorophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119717254
5-cyclopropyl-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazolidine-3-carboxamide
CID 75264161
(2S,5R)-5-(aminomethyl)-N-[(3-fluorophenyl)methyl]-N-methyloxolane-2-carboxamide
CID 120783700
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid (CID 102688105) is 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid is CN(Cc1ccc(F)c(F)c1)C(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is UKSCDIVFDYALRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-17(7-8-2-3-9(15)10(16)6-8)13(18)11-4-5-12(21-11)14(19)20/h2-3,6,11-12H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid?
5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 299.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102688105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).