3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H19N3O3 — CID 56762736

IUPAC3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1nc2ccc(NC(=O)C3C(C(=O)O)C3(C)C)cc2nc1C
InChIInChI=1S/C17H19N3O3/c1-8-9(2)19-12-7-10(5-6-11(12)18-8)20-15(21)13-14(16(22)23)17(13,3)4/h5-7,13-14H,1-4H3,(H,20,21)(H,22,23)
InChIKeyGZRNXWXIRGVGBZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.54
Rot. Bonds3

About 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56762736) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56762736
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1nc2ccc(NC(=O)C3C(C(=O)O)C3(C)C)cc2nc1C
InChIInChI=1S/C17H19N3O3/c1-8-9(2)19-12-7-10(5-6-11(12)18-8)20-15(21)13-14(16(22)23)17(13,3)4/h5-7,13-14H,1-4H3,(H,20,21)(H,22,23)
InChIKeyGZRNXWXIRGVGBZ-UHFFFAOYSA-N
XLogP2.54
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
2,2-dimethyl-3-(quinolin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835821
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107802901
3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122065416
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
3-(1H-indazol-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835019
3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
trans-(1S,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858894
trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392124

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56762736) is 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1nc2ccc(NC(=O)C3C(C(=O)O)C3(C)C)cc2nc1C.
What is the InChIKey of 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GZRNXWXIRGVGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-8-9(2)19-12-7-10(5-6-11(12)18-8)20-15(21)13-14(16(22)23)17(13,3)4/h5-7,13-14H,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56762736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).