cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C13H15NO3 — CID 93344028

IUPACcis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C13H15NO3/c1-7-3-4-11(8(2)5-7)14-12(15)9-6-10(9)13(16)17/h3-5,9-10H,6H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyDFBOSMPMEURAIR-ZJUUUORDSA-N
MW233.27 g/mol
LogP1.96
Rot. Bonds3

About cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93344028) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93344028
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namecis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C13H15NO3/c1-7-3-4-11(8(2)5-7)14-12(15)9-6-10(9)13(16)17/h3-5,9-10H,6H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyDFBOSMPMEURAIR-ZJUUUORDSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(2,4-dimethylphenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140799
1-N-(2-chlorophenyl)-2-N-(2,4-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141508
2-[[2-(methanesulfonamido)-5-methylphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119186489
cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366490
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(2,4-dimethylphenyl)cyclopropane-1-carboxamide
CID 96564716
2-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60934556
1-N-(2,4-dimethylphenyl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135349
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
N-(2,4-dimethylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79383626
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
1-N-(5-chloro-2-methoxyphenyl)-2-N-(2,4-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141518

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 93344028) is cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is Cc1ccc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)c(C)c1.
What is the InChIKey of cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is DFBOSMPMEURAIR-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15NO3/c1-7-3-4-11(8(2)5-7)14-12(15)9-6-10(9)13(16)17/h3-5,9-10H,6H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93344028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).