2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

C14H14N2O3 — CID 54875201

IUPAC2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cccc(C#N)c1)C(=O)C1CC1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-16(13(17)11-6-12(11)14(18)19)8-10-4-2-3-9(5-10)7-15/h2-5,11-12H,6,8H2,1H3,(H,18,19)
InChIKeyVCBNDGMUDFUYTL-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.24
Rot. Bonds4

About 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 54875201) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID54875201
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cccc(C#N)c1)C(=O)C1CC1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-16(13(17)11-6-12(11)14(18)19)8-10-4-2-3-9(5-10)7-15/h2-5,11-12H,6,8H2,1H3,(H,18,19)
InChIKeyVCBNDGMUDFUYTL-UHFFFAOYSA-N
XLogP1.24
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(3-methoxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93376998
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CID 129492759
(2R)-N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 104900946
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
CID 64561888
N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104519281
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 54875201) is 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is CN(Cc1cccc(C#N)c1)C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is VCBNDGMUDFUYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-16(13(17)11-6-12(11)14(18)19)8-10-4-2-3-9(5-10)7-15/h2-5,11-12H,6,8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54875201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).