(5S)-3-methoxy-6-azabicyclo[3.1.1]heptane

C7H13NO — CID 170617411

IUPAC(5S)-3-methoxy-6-azabicyclo[3.1.1]heptane
SMILESCOC1CC2C[C@@H](C1)N2
InChIInChI=1S/C7H13NO/c1-9-7-3-5-2-6(4-7)8-5/h5-8H,2-4H2,1H3/t5-,6?,7?/m0/s1
InChIKeyIDTCHNACWCYSOG-VTSJMVTISA-N
MW127.19 g/mol
LogP0.53
Rot. Bonds1

About (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane

(5S)-3-methoxy-6-azabicyclo[3.1.1]heptane (PubChem CID 170617411) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(5S)-3-methoxy-6-azabicyclo[3.1.1]heptane
PubChem CID170617411
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(5S)-3-methoxy-6-azabicyclo[3.1.1]heptane
SMILESCOC1CC2C[C@@H](C1)N2
InChIInChI=1S/C7H13NO/c1-9-7-3-5-2-6(4-7)8-5/h5-8H,2-4H2,1H3/t5-,6?,7?/m0/s1
InChIKeyIDTCHNACWCYSOG-VTSJMVTISA-N
XLogP0.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane?
The IUPAC name of (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane (CID 170617411) is (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane is COC1CC2C[C@@H](C1)N2.
What is the InChIKey of (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane?
The InChIKey is IDTCHNACWCYSOG-VTSJMVTISA-N. The full InChI is InChI=1S/C7H13NO/c1-9-7-3-5-2-6(4-7)8-5/h5-8H,2-4H2,1H3/t5-,6?,7?/m0/s1.
What are the key properties of (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane?
(5S)-3-methoxy-6-azabicyclo[3.1.1]heptane has a molecular weight of 127.19 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methoxy-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 170617411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).