cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H13ClFNO3 — CID 114091551

IUPACcis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO3/c1-13(2)9(10(13)12(18)19)11(17)16-8-4-3-6(15)5-7(8)14/h3-5,9-10H,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyGDQQPJOZEADGBM-ZJUUUORDSA-N
MW285.70 g/mol
LogP2.77
Rot. Bonds3

About cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114091551) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114091551
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Namecis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO3/c1-13(2)9(10(13)12(18)19)11(17)16-8-4-3-6(15)5-7(8)14/h3-5,9-10H,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyGDQQPJOZEADGBM-ZJUUUORDSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,4-dichlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834801
cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065838
3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762615
3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52996759
cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52902046
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 104722402
3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837492
cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389450
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
4-amino-N-(2-chloro-4-fluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 122672313
3-[(3-carbamoyl-4-chlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761209

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114091551) is cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GDQQPJOZEADGBM-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-13(2)9(10(13)12(18)19)11(17)16-8-4-3-6(15)5-7(8)14/h3-5,9-10H,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 285.70 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114091551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).