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

C15H19NO3 — CID 114091785

IUPACcis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)[C@@H]2C[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C15H19NO3/c1-9-4-5-11(10(2)6-9)8-16(3)14(17)12-7-13(12)15(18)19/h4-6,12-13H,7-8H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyMJVRWIYIEUCZTC-OLZOCXBDSA-N
MW261.32 g/mol
LogP1.98
Rot. Bonds4

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

cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114091785) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114091785
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namecis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)[C@@H]2C[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C15H19NO3/c1-9-4-5-11(10(2)6-9)8-16(3)14(17)12-7-13(12)15(18)19/h4-6,12-13H,7-8H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyMJVRWIYIEUCZTC-OLZOCXBDSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-[(2-hydroxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93379347
N-[(2,4-dimethylphenyl)methyl]-N,3-dimethylpyrrolidine-2-carboxamide
CID 102778607
4-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79512212
2-[1-(2,4-dimethylphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928092
cis-(1S,2R)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93320943
N-[(2,4-dimethylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139140
N-[(2,4-dimethylphenyl)methyl]-3-(hydroxymethyl)-N-methyloxetane-3-carboxamide
CID 115185386
2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918498
N-[(2,4-dimethylphenyl)methyl]-N-methylbut-2-enamide
CID 78911940
2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide
CID 43346987
N-[(2,4-dimethylphenyl)methyl]-N-methyl-1-methylsulfonylpiperidine-2-carboxamide
CID 47021840
5-acetyl-N-[(2,4-dimethylphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 18117131

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 114091785) is cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1ccc(CN(C)C(=O)[C@@H]2C[C@@H]2C(=O)O)c(C)c1.
What is the InChIKey of cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MJVRWIYIEUCZTC-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-4-5-11(10(2)6-9)8-16(3)14(17)12-7-13(12)15(18)19/h4-6,12-13H,7-8H2,1-3H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114091785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).