(2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C17H32N2O2 — CID 135332875

IUPAC(2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(CCC(C)(C)C)CC2)O[C@@H](C)C1=O
InChIInChI=1S/C17H32N2O2/c1-6-19-13-17(21-14(2)15(19)20)8-11-18(12-9-17)10-7-16(3,4)5/h14H,6-13H2,1-5H3/t14-/m0/s1
InChIKeySUIUZWKRLREJEB-AWEZNQCLSA-N
MW296.45 g/mol
LogP2.52
Rot. Bonds3

About (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 135332875) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID135332875
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name(2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(CCC(C)(C)C)CC2)O[C@@H](C)C1=O
InChIInChI=1S/C17H32N2O2/c1-6-19-13-17(21-14(2)15(19)20)8-11-18(12-9-17)10-7-16(3,4)5/h14H,6-13H2,1-5H3/t14-/m0/s1
InChIKeySUIUZWKRLREJEB-AWEZNQCLSA-N
XLogP2.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 135332875) is (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCN(CCC(C)(C)C)CC2)O[C@@H](C)C1=O.
What is the InChIKey of (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SUIUZWKRLREJEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-6-19-13-17(21-14(2)15(19)20)8-11-18(12-9-17)10-7-16(3,4)5/h14H,6-13H2,1-5H3/t14-/m0/s1.
What are the key properties of (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 296.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 135332875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).