3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H21ClN2O4 — CID 56762615

IUPAC3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc(NC(=O)C2C(C(=O)O)C2(C)C)cc1Cl
InChIInChI=1S/C17H21ClN2O4/c1-8(2)14(21)20-11-6-5-9(7-10(11)18)19-15(22)12-13(16(23)24)17(12,3)4/h5-8,12-13H,1-4H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyBJMKENGNWACTCR-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.23
Rot. Bonds5

About 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56762615) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56762615
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc(NC(=O)C2C(C(=O)O)C2(C)C)cc1Cl
InChIInChI=1S/C17H21ClN2O4/c1-8(2)14(21)20-11-6-5-9(7-10(11)18)19-15(22)12-13(16(23)24)17(12,3)4/h5-8,12-13H,1-4H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyBJMKENGNWACTCR-UHFFFAOYSA-N
XLogP3.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273
3-[(2,4-dichlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834801
3-[(3-carbamoyl-4-chlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761209
cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091551
3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762299
trans-(1S,3S)-3-[[3-chloro-4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391590
cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122082889
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065838
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
N-(2-chloro-4-formamidophenyl)-2-methylpropanamide
CID 168654137
trans-(1R,3R)-3-[[3-chloro-4-(2-hydroxyethylcarbamoyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391800

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56762615) is 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)C(=O)Nc1ccc(NC(=O)C2C(C(=O)O)C2(C)C)cc1Cl.
What is the InChIKey of 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BJMKENGNWACTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-8(2)14(21)20-11-6-5-9(7-10(11)18)19-15(22)12-13(16(23)24)17(12,3)4/h5-8,12-13H,1-4H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 352.82 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56762615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).