2-oxoadamantane-1-carboxylate

C11H13O3- — CID 73131505

IUPAC2-oxoadamantane-1-carboxylate
SMILESO=C([O-])C12CC3CC(CC(C3)C1=O)C2
InChIInChI=1S/C11H14O3/c12-9-8-2-6-1-7(3-8)5-11(9,4-6)10(13)14/h6-8H,1-5H2,(H,13,14)/p-1
InChIKeyCREOOLZKVAFMCX-UHFFFAOYSA-M
MW193.22 g/mol
LogP0.13
Rot. Bonds1

About 2-oxoadamantane-1-carboxylate

2-oxoadamantane-1-carboxylate (PubChem CID 73131505) has the molecular formula C11H13O3- and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-oxoadamantane-1-carboxylate.

Molecular Properties

Compound Name2-oxoadamantane-1-carboxylate
PubChem CID73131505
Molecular FormulaC11H13O3-
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name2-oxoadamantane-1-carboxylate
SMILESO=C([O-])C12CC3CC(CC(C3)C1=O)C2
InChIInChI=1S/C11H14O3/c12-9-8-2-6-1-7(3-8)5-11(9,4-6)10(13)14/h6-8H,1-5H2,(H,13,14)/p-1
InChIKeyCREOOLZKVAFMCX-UHFFFAOYSA-M
XLogP0.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-oxoadamantane-1-carboxylate 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

(5R,7R)-2-oxoadamantane-1-carboxylic acid
CID 7071792
(2-oxo-1-adamantyl) hydrogen carbonate
CID 141301867
tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
methyl N-[(5R,7R)-2-oxo-1-adamantyl]carbamate
CID 23375115
2-(2-oxo-1-adamantyl)acetic acid
CID 5021744
ethane-1,2-diol;1-hydroxyadamantan-2-one
CID 67841434
1-aminoadamantan-2-one;hydrochloride
CID 12563251
2-oxoadamantane-1-carbonitrile
CID 18942877
silver 2-hydroxyadamantane-1-carboxylate
CID 158834980
1-phenylmethoxyadamantan-2-one
CID 67017814
1-phenyladamantan-2-one
CID 14194605

Frequently Asked Questions

What is the IUPAC name of 2-oxoadamantane-1-carboxylate?
The IUPAC name of 2-oxoadamantane-1-carboxylate (CID 73131505) is 2-oxoadamantane-1-carboxylate.
What is the SMILES notation for 2-oxoadamantane-1-carboxylate?
The canonical SMILES for 2-oxoadamantane-1-carboxylate is O=C([O-])C12CC3CC(CC(C3)C1=O)C2.
What is the InChIKey of 2-oxoadamantane-1-carboxylate?
The InChIKey is CREOOLZKVAFMCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3/c12-9-8-2-6-1-7(3-8)5-11(9,4-6)10(13)14/h6-8H,1-5H2,(H,13,14)/p-1.
What are the key properties of 2-oxoadamantane-1-carboxylate?
2-oxoadamantane-1-carboxylate has a molecular weight of 193.22 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoadamantane-1-carboxylate is sourced from PubChem (CID 73131505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).