(5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one

C14H25NO3 — CID 90147749

IUPAC(5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one
SMILES[2H]C([2H])(O)[C@H]1CCC[C@]2(C1)CN(CC(C)(C)C)C(=O)O2
InChIInChI=1S/C14H25NO3/c1-13(2,3)9-15-10-14(18-12(15)17)6-4-5-11(7-14)8-16/h11,16H,4-10H2,1-3H3/t11-,14-/m0/s1/i8D2
InChIKeyZKAKLABCORLHPI-BGQFLATPSA-N
MW257.37 g/mol
LogP2.41
Rot. Bonds2

About (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one

(5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 90147749) has the molecular formula C14H25NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID90147749
Molecular FormulaC14H25NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name(5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one
SMILES[2H]C([2H])(O)[C@H]1CCC[C@]2(C1)CN(CC(C)(C)C)C(=O)O2
InChIInChI=1S/C14H25NO3/c1-13(2,3)9-15-10-14(18-12(15)17)6-4-5-11(7-14)8-16/h11,16H,4-10H2,1-3H3/t11-,14-/m0/s1/i8D2
InChIKeyZKAKLABCORLHPI-BGQFLATPSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one (CID 90147749) is (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one is [2H]C([2H])(O)[C@H]1CCC[C@]2(C1)CN(CC(C)(C)C)C(=O)O2.
What is the InChIKey of (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is ZKAKLABCORLHPI-BGQFLATPSA-N. The full InChI is InChI=1S/C14H25NO3/c1-13(2,3)9-15-10-14(18-12(15)17)6-4-5-11(7-14)8-16/h11,16H,4-10H2,1-3H3/t11-,14-/m0/s1/i8D2.
What are the key properties of (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
(5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 257.37 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-[dideuterio(hydroxy)methyl]-3-(2,2-dimethylpropyl)-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 90147749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).