(1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol

C9H17NO2 — CID 166858576

IUPAC(1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol
SMILESCC[C@@]12CN(C)[C@@H]([C@H](C)O1)[C@@H]2O
InChIInChI=1S/C9H17NO2/c1-4-9-5-10(3)7(8(9)11)6(2)12-9/h6-8,11H,4-5H2,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyHGHPVEUWMXKQKM-JBDRJPRFSA-N
MW171.24 g/mol
LogP0.23
Rot. Bonds1

About (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol

(1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol (PubChem CID 166858576) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol
PubChem CID166858576
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol
SMILESCC[C@@]12CN(C)[C@@H]([C@H](C)O1)[C@@H]2O
InChIInChI=1S/C9H17NO2/c1-4-9-5-10(3)7(8(9)11)6(2)12-9/h6-8,11H,4-5H2,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyHGHPVEUWMXKQKM-JBDRJPRFSA-N
XLogP0.23
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol with MolForge

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Related Compounds

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2,8-Dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ol;hydrochloride
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Subulacine
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CID 10374864
{Hexahydro-1AH-oxireno[2,3-A]pyrrolizin-6B-YL}methanol
CID 276552
1beta,2beta-Epoxy-7-hydroxy-1alpha-methoxymethyl-8alpha-pyrrolizidine
CID 91753263
Isomer of 1beta,2beta-Epoxy-1alpha-hydroxymethyl-8alpha-pyrrolizidine
CID 91753271
CID 59509620
CID 59509620
CID 59509645
CID 59509645
1-(2-Methoxypropan-2-yl)-3,5,6,6-tetramethyl-7-tritiooxy-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59509661

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol (CID 166858576) is (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol is CC[C@@]12CN(C)[C@@H]([C@H](C)O1)[C@@H]2O.
What is the InChIKey of (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol?
The InChIKey is HGHPVEUWMXKQKM-JBDRJPRFSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-9-5-10(3)7(8(9)11)6(2)12-9/h6-8,11H,4-5H2,1-3H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol?
(1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol has a molecular weight of 171.24 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7S)-1-ethyl-3,5-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 166858576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).