(5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C20H24N2O3 — CID 95713030

IUPAC(5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1ccc(-c2cc(CN3CC[C@]4(CCCO4)CCC3=O)on2)cc1
InChIInChI=1S/C20H24N2O3/c1-15-3-5-16(6-4-15)18-13-17(25-21-18)14-22-11-10-20(8-2-12-24-20)9-7-19(22)23/h3-6,13H,2,7-12,14H2,1H3/t20-/m0/s1
InChIKeyVHAAADRJHNBQND-FQEVSTJZSA-N
MW340.42 g/mol
LogP3.71
Rot. Bonds3

About (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

(5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 95713030) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name(5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID95713030
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1ccc(-c2cc(CN3CC[C@]4(CCCO4)CCC3=O)on2)cc1
InChIInChI=1S/C20H24N2O3/c1-15-3-5-16(6-4-15)18-13-17(25-21-18)14-22-11-10-20(8-2-12-24-20)9-7-19(22)23/h3-6,13H,2,7-12,14H2,1H3/t20-/m0/s1
InChIKeyVHAAADRJHNBQND-FQEVSTJZSA-N
XLogP3.71
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 95713030) is (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is Cc1ccc(-c2cc(CN3CC[C@]4(CCCO4)CCC3=O)on2)cc1.
What is the InChIKey of (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is VHAAADRJHNBQND-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-15-3-5-16(6-4-15)18-13-17(25-21-18)14-22-11-10-20(8-2-12-24-20)9-7-19(22)23/h3-6,13H,2,7-12,14H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
(5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 340.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 95713030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).