2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H18N2O3 — CID 54876322

IUPAC2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CCC#N)C(=O)C1CC1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8(2)7-14(5-3-4-13)11(15)9-6-10(9)12(16)17/h8-10H,3,5-7H2,1-2H3,(H,16,17)
InChIKeyOUCYEZDVNHSPMB-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.11
Rot. Bonds6

About 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid

2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 54876322) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID54876322
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CCC#N)C(=O)C1CC1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8(2)7-14(5-3-4-13)11(15)9-6-10(9)12(16)17/h8-10H,3,5-7H2,1-2H3,(H,16,17)
InChIKeyOUCYEZDVNHSPMB-UHFFFAOYSA-N
XLogP1.11
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60661976
3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784530
cis-(1S,2R)-2-[ethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93344004
N-(2-cyanoethyl)-5-methyl-N-(2-methylpropyl)oxolane-3-carboxamide
CID 114825528
cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93378828
N-(2-cyanoethyl)-N-(2-methylpropyl)oxolane-2-carboxamide
CID 60654495
2-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511800
2-[2-cyanoethyl(2-morpholin-4-ylethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60952404
(2S)-N-(2-cyanoethyl)-N-(2-methylpropyl)piperidine-2-carboxamide
CID 93375201
2-[2-methylpropyl(propan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948640
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60963195
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
CID 107026876

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 54876322) is 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid is CC(C)CN(CCC#N)C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is OUCYEZDVNHSPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)7-14(5-3-4-13)11(15)9-6-10(9)12(16)17/h8-10H,3,5-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54876322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).