3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H19NO3 — CID 64836697

IUPAC3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cccc(NC(=O)C2C(C(=O)O)C2(C)C)c1C
InChIInChI=1S/C15H19NO3/c1-8-6-5-7-10(9(8)2)16-13(17)11-12(14(18)19)15(11,3)4/h5-7,11-12H,1-4H3,(H,16,17)(H,18,19)
InChIKeyXREQFIQHXIKQCW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.60
Rot. Bonds3

About 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64836697) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64836697
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cccc(NC(=O)C2C(C(=O)O)C2(C)C)c1C
InChIInChI=1S/C15H19NO3/c1-8-6-5-7-10(9(8)2)16-13(17)11-12(14(18)19)15(11,3)4/h5-7,11-12H,1-4H3,(H,16,17)(H,18,19)
InChIKeyXREQFIQHXIKQCW-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834804
cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114092541
2,2-dimethyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64837081
2,2-dimethyl-3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64837457
2,2-dimethyl-3-[[2-(methylaminomethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64836949
cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390556
cis-(1S,3R)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390553
trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390554
cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114093278
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 26802422

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64836697) is 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1cccc(NC(=O)C2C(C(=O)O)C2(C)C)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XREQFIQHXIKQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-8-6-5-7-10(9(8)2)16-13(17)11-12(14(18)19)15(11,3)4/h5-7,11-12H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64836697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).