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

C14H15Cl2NO4 — CID 102688168

IUPAC5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCN(Cc1cc(Cl)cc(Cl)c1)C(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C14H15Cl2NO4/c1-17(7-8-4-9(15)6-10(16)5-8)13(18)11-2-3-12(21-11)14(19)20/h4-6,11-12H,2-3,7H2,1H3,(H,19,20)
InChIKeyIDDYVUBLFVEXSI-UHFFFAOYSA-N
MW332.18 g/mol
LogP2.58
Rot. Bonds4

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

5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 102688168) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID102688168
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCN(Cc1cc(Cl)cc(Cl)c1)C(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C14H15Cl2NO4/c1-17(7-8-4-9(15)6-10(16)5-8)13(18)11-2-3-12(21-11)14(19)20/h4-6,11-12H,2-3,7H2,1H3,(H,19,20)
InChIKeyIDDYVUBLFVEXSI-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,4-difluorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688105
5-[(4-hydroxyphenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688209
(2R,5S)-5-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944535
(2R,5S)-5-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944233
4-(aminomethyl)-N-[(3,5-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79511292
5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688383
(2R,5S)-5-[(2-methoxyphenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102944496
3-amino-N-[(3,5-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 63045904
5-[methyl(2-pyridin-4-ylethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687831
(2R,5S)-5-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945282
(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945722
(2R,5S)-5-[methyl-[2-(methylamino)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945300

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid (CID 102688168) is 5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid is CN(Cc1cc(Cl)cc(Cl)c1)C(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is IDDYVUBLFVEXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-17(7-8-4-9(15)6-10(16)5-8)13(18)11-2-3-12(21-11)14(19)20/h4-6,11-12H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid?
5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 332.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102688168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).