(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane

C13H17NO — CID 92976100

IUPAC(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
SMILESc1ccc(CN2CCC[C@@]3(CO3)C2)cc1
InChIInChI=1S/C13H17NO/c1-2-5-12(6-3-1)9-14-8-4-7-13(10-14)11-15-13/h1-3,5-6H,4,7-11H2/t13-/m0/s1
InChIKeyWZRMTDGROJMJMO-ZDUSSCGKSA-N
MW203.29 g/mol
LogP2.05
Rot. Bonds2

About (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane

(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane (PubChem CID 92976100) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane.

Molecular Properties

Compound Name(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
PubChem CID92976100
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
SMILESc1ccc(CN2CCC[C@@]3(CO3)C2)cc1
InChIInChI=1S/C13H17NO/c1-2-5-12(6-3-1)9-14-8-4-7-13(10-14)11-15-13/h1-3,5-6H,4,7-11H2/t13-/m0/s1
InChIKeyWZRMTDGROJMJMO-ZDUSSCGKSA-N
XLogP2.05
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R)-8-benzyl-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 95043156
2-benzyl-6-oxa-2-azaspiro[4.5]decane
CID 82390526
1'-benzylspiro[3H-1-benzofuran-2,3'-piperidine]
CID 19045403
8-benzyl-1-oxa-8-azaspiro[5.5]undecan-4-ol
CID 132941698
(3S)-1-benzyl-3-bromo-3-methylpiperidine
CID 97176093
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
(3S)-1-benzyl-3-methylpiperidine-3-thiol
CID 97176105
1-benzyl-3-(hydroxymethyl)piperidin-3-ol;7-benzyl-1-oxa-7-azaspiro[2.5]octane;1-benzylpiperidin-3-one;3-(hydroxymethyl)piperidin-3-ol
CID 158546899
[(3S)-3-amino-1-benzylpiperidin-3-yl]methanol
CID 51892328
3-benzyl-9-[(4-methoxyphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134794834
(3S,5S)-9-benzyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124520719

Frequently Asked Questions

What is the IUPAC name of (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane?
The IUPAC name of (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane (CID 92976100) is (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane.
What is the SMILES notation for (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane?
The canonical SMILES for (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane is c1ccc(CN2CCC[C@@]3(CO3)C2)cc1.
What is the InChIKey of (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane?
The InChIKey is WZRMTDGROJMJMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-5-12(6-3-1)9-14-8-4-7-13(10-14)11-15-13/h1-3,5-6H,4,7-11H2/t13-/m0/s1.
What are the key properties of (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane?
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane has a molecular weight of 203.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane is sourced from PubChem (CID 92976100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).