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

C13H14ClNO4 — CID 122065838

IUPACcis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(Cl)cc1O
InChIInChI=1S/C13H14ClNO4/c1-13(2)9(10(13)12(18)19)11(17)15-7-4-3-6(14)5-8(7)16/h3-5,9-10,16H,1-2H3,(H,15,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyWXYVOXVDCSFLCZ-ZJUUUORDSA-N
MW283.71 g/mol
LogP2.34
Rot. Bonds3

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

cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065838) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065838
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namecis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(Cl)cc1O
InChIInChI=1S/C13H14ClNO4/c1-13(2)9(10(13)12(18)19)11(17)15-7-4-3-6(14)5-8(7)16/h3-5,9-10,16H,1-2H3,(H,15,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyWXYVOXVDCSFLCZ-ZJUUUORDSA-N
XLogP2.34
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)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

cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52902046
3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52996759
3-[(2,4-dichlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834801
3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837492
cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091551
cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391756
3-[[3-chloro-4-(2-methylpropanoylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762615
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
N-(4-chloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 14911507
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 104722402
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834804

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065838) is cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(Cl)cc1O.
What is the InChIKey of cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WXYVOXVDCSFLCZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-13(2)9(10(13)12(18)19)11(17)15-7-4-3-6(14)5-8(7)16/h3-5,9-10,16H,1-2H3,(H,15,17)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 283.71 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).