(3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one

C16H21NO2 — CID 72547004

IUPAC(3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCCCC2)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c18-15-14(11-13-7-3-1-4-8-13)17-12-16(19-15)9-5-2-6-10-16/h1,3-4,7-8,14,17H,2,5-6,9-12H2/t14-/m0/s1
InChIKeyYSQKUONPUQGIEO-AWEZNQCLSA-N
MW259.35 g/mol
LogP2.45
Rot. Bonds2

About (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one

(3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one (PubChem CID 72547004) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
PubChem CID72547004
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCCCC2)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c18-15-14(11-13-7-3-1-4-8-13)17-12-16(19-15)9-5-2-6-10-16/h1,3-4,7-8,14,17H,2,5-6,9-12H2/t14-/m0/s1
InChIKeyYSQKUONPUQGIEO-AWEZNQCLSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one?
The IUPAC name of (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one (CID 72547004) is (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one?
The canonical SMILES for (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one is O=C1OC2(CCCCC2)CN[C@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one?
The InChIKey is YSQKUONPUQGIEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO2/c18-15-14(11-13-7-3-1-4-8-13)17-12-16(19-15)9-5-2-6-10-16/h1,3-4,7-8,14,17H,2,5-6,9-12H2/t14-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one?
(3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 72547004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).