1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine

C11H20N2O3 — CID 167560525

IUPAC1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine
SMILESC=C(N)N1C[C@]2(COC)O[C@@H](C)C1C2OC
InChIInChI=1S/C11H20N2O3/c1-7-9-10(15-4)11(16-7,6-14-3)5-13(9)8(2)12/h7,9-10H,2,5-6,12H2,1,3-4H3/t7-,9?,10?,11+/m0/s1
InChIKeyDPECRADIHCHOIT-OBJWOIQRSA-N
MW228.29 g/mol
LogP-0.08
Rot. Bonds4

About 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine

1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine (PubChem CID 167560525) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine.

Molecular Properties

Compound Name1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine
PubChem CID167560525
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine
SMILESC=C(N)N1C[C@]2(COC)O[C@@H](C)C1C2OC
InChIInChI=1S/C11H20N2O3/c1-7-9-10(15-4)11(16-7,6-14-3)5-13(9)8(2)12/h7,9-10H,2,5-6,12H2,1,3-4H3/t7-,9?,10?,11+/m0/s1
InChIKeyDPECRADIHCHOIT-OBJWOIQRSA-N
XLogP-0.08
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine?
The IUPAC name of 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine (CID 167560525) is 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine.
What is the SMILES notation for 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine?
The canonical SMILES for 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine is C=C(N)N1C[C@]2(COC)O[C@@H](C)C1C2OC.
What is the InChIKey of 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine?
The InChIKey is DPECRADIHCHOIT-OBJWOIQRSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7-9-10(15-4)11(16-7,6-14-3)5-13(9)8(2)12/h7,9-10H,2,5-6,12H2,1,3-4H3/t7-,9?,10?,11+/m0/s1.
What are the key properties of 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine?
1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine has a molecular weight of 228.29 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-7-methoxy-1-(methoxymethyl)-3-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethenamine is sourced from PubChem (CID 167560525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).