(2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one

C12H20F2N2O3 — CID 164639470

IUPAC(2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
SMILESC[C@@H]1OC2(CCN(CCOCC(F)F)CC2)NC1=O
InChIInChI=1S/C12H20F2N2O3/c1-9-11(17)15-12(19-9)2-4-16(5-3-12)6-7-18-8-10(13)14/h9-10H,2-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyAJKGITNVBNIHDA-VIFPVBQESA-N
MW278.30 g/mol
LogP0.60
Rot. Bonds5

About (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one

(2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 164639470) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
PubChem CID164639470
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name(2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
SMILESC[C@@H]1OC2(CCN(CCOCC(F)F)CC2)NC1=O
InChIInChI=1S/C12H20F2N2O3/c1-9-11(17)15-12(19-9)2-4-16(5-3-12)6-7-18-8-10(13)14/h9-10H,2-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyAJKGITNVBNIHDA-VIFPVBQESA-N
XLogP0.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one (CID 164639470) is (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one is C[C@@H]1OC2(CCN(CCOCC(F)F)CC2)NC1=O.
What is the InChIKey of (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is AJKGITNVBNIHDA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-9-11(17)15-12(19-9)2-4-16(5-3-12)6-7-18-8-10(13)14/h9-10H,2-8H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one?
(2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 278.30 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 164639470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).