1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one

C18H33NO2 — CID 155474478

IUPAC1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
SMILESCCC(C)[C@H]1COC2(CCN(C(=O)CC(C)(C)C)CC2)C1
InChIInChI=1S/C18H33NO2/c1-6-14(2)15-11-18(21-13-15)7-9-19(10-8-18)16(20)12-17(3,4)5/h14-15H,6-13H2,1-5H3/t14?,15-/m1/s1
InChIKeyZHMMPENAXKQPFW-YSSOQSIOSA-N
MW295.47 g/mol
LogP3.87
Rot. Bonds3

About 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one

1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one (PubChem CID 155474478) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
PubChem CID155474478
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
SMILESCCC(C)[C@H]1COC2(CCN(C(=O)CC(C)(C)C)CC2)C1
InChIInChI=1S/C18H33NO2/c1-6-14(2)15-11-18(21-13-15)7-9-19(10-8-18)16(20)12-17(3,4)5/h14-15H,6-13H2,1-5H3/t14?,15-/m1/s1
InChIKeyZHMMPENAXKQPFW-YSSOQSIOSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one (CID 155474478) is 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one is CCC(C)[C@H]1COC2(CCN(C(=O)CC(C)(C)C)CC2)C1.
What is the InChIKey of 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
The InChIKey is ZHMMPENAXKQPFW-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H33NO2/c1-6-14(2)15-11-18(21-13-15)7-9-19(10-8-18)16(20)12-17(3,4)5/h14-15H,6-13H2,1-5H3/t14?,15-/m1/s1.
What are the key properties of 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one has a molecular weight of 295.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-butan-2-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 155474478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).