(2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane

C14H23NO3 — CID 71536829

IUPAC(2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESC[C@H]1C[C@@H]2C[C@@H]([C@H]3COC4(CCCCC4)O3)N1O2
InChIInChI=1S/C14H23NO3/c1-10-7-11-8-12(15(10)18-11)13-9-16-14(17-13)5-3-2-4-6-14/h10-13H,2-9H2,1H3/t10-,11+,12-,13+/m0/s1
InChIKeyQAOOWZGAMREDLO-QNWHQSFQSA-N
MW253.34 g/mol
LogP2.23
Rot. Bonds1

About (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane

(2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane (PubChem CID 71536829) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane
PubChem CID71536829
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESC[C@H]1C[C@@H]2C[C@@H]([C@H]3COC4(CCCCC4)O3)N1O2
InChIInChI=1S/C14H23NO3/c1-10-7-11-8-12(15(10)18-11)13-9-16-14(17-13)5-3-2-4-6-14/h10-13H,2-9H2,1H3/t10-,11+,12-,13+/m0/s1
InChIKeyQAOOWZGAMREDLO-QNWHQSFQSA-N
XLogP2.23
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane (CID 71536829) is (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane is C[C@H]1C[C@@H]2C[C@@H]([C@H]3COC4(CCCCC4)O3)N1O2.
What is the InChIKey of (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane?
The InChIKey is QAOOWZGAMREDLO-QNWHQSFQSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10-7-11-8-12(15(10)18-11)13-9-16-14(17-13)5-3-2-4-6-14/h10-13H,2-9H2,1H3/t10-,11+,12-,13+/m0/s1.
What are the key properties of (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane?
(2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane has a molecular weight of 253.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 71536829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).