cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H14ClNO4 — CID 52902046

IUPACcis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H14ClNO4/c1-13(2)9(10(13)12(18)19)11(17)15-7-5-6(14)3-4-8(7)16/h3-5,9-10,16H,1-2H3,(H,15,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyWIUGTCURQDKWFQ-ZJUUUORDSA-N
MW283.71 g/mol
LogP2.34
Rot. Bonds3

About cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 52902046) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID52902046
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namecis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H14ClNO4/c1-13(2)9(10(13)12(18)19)11(17)15-7-5-6(14)3-4-8(7)16/h3-5,9-10,16H,1-2H3,(H,15,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyWIUGTCURQDKWFQ-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'}

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Related Compounds

3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52996759
cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065838
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-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391756
3-[(5-chloro-2-hydroxyphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 56951740
cis-(1R,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858896
trans-(1S,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858894
1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
CID 57074099
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-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 52902046) is cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cc(Cl)ccc1O.
What is the InChIKey of cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WIUGTCURQDKWFQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-13(2)9(10(13)12(18)19)11(17)15-7-5-6(14)3-4-8(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-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(5-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-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 52902046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).