4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid

C13H20N2O3 — CID 162369969

IUPAC4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NC1CC1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C13H20N2O3/c16-10(17)12-3-6-13(7-4-12,8-5-12)15-11(18)14-9-1-2-9/h9H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyDMVLDEMLWFETRY-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.63
Rot. Bonds3

About 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid

4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 162369969) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID162369969
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NC1CC1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C13H20N2O3/c16-10(17)12-3-6-13(7-4-12,8-5-12)15-11(18)14-9-1-2-9/h9H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyDMVLDEMLWFETRY-UHFFFAOYSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-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

1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
1-cyclopropyl-3-[1-(trifluoromethyl)cyclopropyl]urea
CID 106211177
1-(cyclooctylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 61181425
4-[(2-cyclohept-4-en-1-ylacetyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166289997
4-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166251829
1-(cyclopentylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 16791650
1-(1-adamantyl)-3-cyclododecylurea
CID 22978783
1-cyclopentyl-3-(1-methylcyclopropyl)urea
CID 115635212
4-[[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 167814221
1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea
CID 163682818
1-(4-hydroxycyclohexyl)-3-(1-methylcyclobutyl)urea
CID 109394253
1-(1-cyanocyclooctyl)-3-cyclopropylurea
CID 62698920

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid (CID 162369969) is 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NC1CC1)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is DMVLDEMLWFETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-10(17)12-3-6-13(7-4-12,8-5-12)15-11(18)14-9-1-2-9/h9H,1-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 162369969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).