2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid

C14H15Cl2NO3 — CID 120976691

IUPAC2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-17(7-8-2-5-11(15)12(16)6-8)13(18)9-3-4-10(9)14(19)20/h2,5-6,9-10H,3-4,7H2,1H3,(H,19,20)
InChIKeyYXEXNJGWLBXICV-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.06
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid

2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120976691) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120976691
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-17(7-8-2-5-11(15)12(16)6-8)13(18)9-3-4-10(9)14(19)20/h2,5-6,9-10H,3-4,7H2,1H3,(H,19,20)
InChIKeyYXEXNJGWLBXICV-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79512383
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 142750510
9-amino-N-[(3,4-dichlorophenyl)methyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983505
2-cyclopentyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 78771137
2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974416
2-cyclohexyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112792431
1-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 91500804
N'-[(3,4-dichlorophenyl)methyl]-N'-methyloxamide
CID 115192019
1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750842
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 43167904
cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 145395433
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120976691) is 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is YXEXNJGWLBXICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-17(7-8-2-5-11(15)12(16)6-8)13(18)9-3-4-10(9)14(19)20/h2,5-6,9-10H,3-4,7H2,1H3,(H,19,20).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 316.18 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).