(1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one

C12H17NO2 — CID 134834700

IUPAC(1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one
SMILESC=C1CN2C(=O)CC[C@@]23CC[C@@H](O)[C@@H]1C3
InChIInChI=1S/C12H17NO2/c1-8-7-13-11(15)3-5-12(13)4-2-10(14)9(8)6-12/h9-10,14H,1-7H2/t9-,10-,12-/m1/s1
InChIKeyXJNDYIRJWCIABN-CKYFFXLPSA-N
MW207.27 g/mol
LogP1.08
Rot. Bonds

About (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one

(1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one (PubChem CID 134834700) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one.

Molecular Properties

Compound Name(1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one
PubChem CID134834700
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one
SMILESC=C1CN2C(=O)CC[C@@]23CC[C@@H](O)[C@@H]1C3
InChIInChI=1S/C12H17NO2/c1-8-7-13-11(15)3-5-12(13)4-2-10(14)9(8)6-12/h9-10,14H,1-7H2/t9-,10-,12-/m1/s1
InChIKeyXJNDYIRJWCIABN-CKYFFXLPSA-N
XLogP1.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
The IUPAC name of (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one (CID 134834700) is (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one.
What is the SMILES notation for (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
The canonical SMILES for (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one is C=C1CN2C(=O)CC[C@@]23CC[C@@H](O)[C@@H]1C3.
What is the InChIKey of (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
The InChIKey is XJNDYIRJWCIABN-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-7-13-11(15)3-5-12(13)4-2-10(14)9(8)6-12/h9-10,14H,1-7H2/t9-,10-,12-/m1/s1.
What are the key properties of (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
(1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one has a molecular weight of 207.27 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-9-hydroxy-7-methylidene-5-azatricyclo[6.3.1.01,5]dodecan-4-one is sourced from PubChem (CID 134834700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).