(5R,7R)-2-oxoadamantane-1-carboxylic acid

C11H14O3 — CID 7071792

IUPAC(5R,7R)-2-oxoadamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3CC(C[C@@H](C3)C1)C2=O
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)/t6-,7-,8?,11?/m1/s1
InChIKeyCREOOLZKVAFMCX-LJISRJRGSA-N
MW194.23 g/mol
LogP1.47
Rot. Bonds1

About (5R,7R)-2-oxoadamantane-1-carboxylic acid

(5R,7R)-2-oxoadamantane-1-carboxylic acid (PubChem CID 7071792) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (5R,7R)-2-oxoadamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-2-oxoadamantane-1-carboxylic acid
PubChem CID7071792
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(5R,7R)-2-oxoadamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3CC(C[C@@H](C3)C1)C2=O
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)/t6-,7-,8?,11?/m1/s1
InChIKeyCREOOLZKVAFMCX-LJISRJRGSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-oxoadamantane-1-carboxylate
CID 73131505
2-(2-oxo-1-adamantyl)acetic acid
CID 5021744
(2-oxo-1-adamantyl) hydrogen carbonate
CID 141301867
3-hydroxy-2-oxoadamantane-1-carboxylic acid
CID 141432204
ethane-1,2-diol;1-hydroxyadamantan-2-one
CID 67841434
1-aminoadamantan-2-one;hydrochloride
CID 12563251
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
2-oxoadamantane-1-carbonitrile
CID 18942877
methyl N-[(5R,7R)-2-oxo-1-adamantyl]carbamate
CID 23375115
1-phenyladamantan-2-one
CID 14194605
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
adamantane-1-carboxylic acid;cobalt
CID 174948331

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-2-oxoadamantane-1-carboxylic acid?
The IUPAC name of (5R,7R)-2-oxoadamantane-1-carboxylic acid (CID 7071792) is (5R,7R)-2-oxoadamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7R)-2-oxoadamantane-1-carboxylic acid?
The canonical SMILES for (5R,7R)-2-oxoadamantane-1-carboxylic acid is O=C(O)C12C[C@H]3CC(C[C@@H](C3)C1)C2=O.
What is the InChIKey of (5R,7R)-2-oxoadamantane-1-carboxylic acid?
The InChIKey is CREOOLZKVAFMCX-LJISRJRGSA-N. 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)/t6-,7-,8?,11?/m1/s1.
What are the key properties of (5R,7R)-2-oxoadamantane-1-carboxylic acid?
(5R,7R)-2-oxoadamantane-1-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-2-oxoadamantane-1-carboxylic acid is sourced from PubChem (CID 7071792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).