(1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one

C14H23NO2 — CID 11207129

IUPAC(1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one
SMILESCCCC[C@@H]1[C@H]2O[C@H]2CC[C@]12CCCC(=O)N2
InChIInChI=1S/C14H23NO2/c1-2-3-5-10-13-11(17-13)7-9-14(10)8-4-6-12(16)15-14/h10-11,13H,2-9H2,1H3,(H,15,16)/t10-,11+,13-,14-/m1/s1
InChIKeyVLDDGSQWBQYZMP-ZMJPVWNMSA-N
MW237.34 g/mol
LogP2.39
Rot. Bonds3

About (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one

(1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one (PubChem CID 11207129) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one.

Molecular Properties

Compound Name(1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one
PubChem CID11207129
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one
SMILESCCCC[C@@H]1[C@H]2O[C@H]2CC[C@]12CCCC(=O)N2
InChIInChI=1S/C14H23NO2/c1-2-3-5-10-13-11(17-13)7-9-14(10)8-4-6-12(16)15-14/h10-11,13H,2-9H2,1H3,(H,15,16)/t10-,11+,13-,14-/m1/s1
InChIKeyVLDDGSQWBQYZMP-ZMJPVWNMSA-N
XLogP2.39
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one?
The IUPAC name of (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one (CID 11207129) is (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one.
What is the SMILES notation for (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one?
The canonical SMILES for (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one is CCCC[C@@H]1[C@H]2O[C@H]2CC[C@]12CCCC(=O)N2.
What is the InChIKey of (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one?
The InChIKey is VLDDGSQWBQYZMP-ZMJPVWNMSA-N. The full InChI is InChI=1S/C14H23NO2/c1-2-3-5-10-13-11(17-13)7-9-14(10)8-4-6-12(16)15-14/h10-11,13H,2-9H2,1H3,(H,15,16)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one?
(1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one has a molecular weight of 237.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S)-2-butylspiro[7-oxabicyclo[4.1.0]heptane-3,6'-piperidine]-2'-one is sourced from PubChem (CID 11207129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).