1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

C13H24N2O3 — CID 113312630

IUPAC1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CCCCNC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-10(2)5-3-4-8-14-12(18)15-9-13(6-7-13)11(16)17/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyJEBFYJNAMJVMCW-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.98
Rot. Bonds8

About 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312630) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID113312630
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CCCCNC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-10(2)5-3-4-8-14-12(18)15-9-13(6-7-13)11(16)17/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyJEBFYJNAMJVMCW-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451502
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[(4-propan-2-yloxybutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 106004382
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-[(2-acetamidoethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451265
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451389
1-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106038890
1-[(3-cyclopentylpropylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 106005250

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (CID 113312630) is 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is CC(C)CCCCNC(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JEBFYJNAMJVMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)5-3-4-8-14-12(18)15-9-13(6-7-13)11(16)17/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).