(5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane

C8H14N2O — CID 146275623

IUPAC(5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC1OC1N1C2CNC[C@@H]1C2
InChIInChI=1S/C8H14N2O/c1-5-8(11-5)10-6-2-7(10)4-9-3-6/h5-9H,2-4H2,1H3/t5?,6-,7?,8?/m0/s1
InChIKeyIBRQVOLFALCWMD-GGRBJAFOSA-N
MW154.21 g/mol
LogP-0.22
Rot. Bonds1

About (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane

(5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 146275623) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID146275623
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name(5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC1OC1N1C2CNC[C@@H]1C2
InChIInChI=1S/C8H14N2O/c1-5-8(11-5)10-6-2-7(10)4-9-3-6/h5-9H,2-4H2,1H3/t5?,6-,7?,8?/m0/s1
InChIKeyIBRQVOLFALCWMD-GGRBJAFOSA-N
XLogP-0.22
TPSA27.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

8-cyclononyl-6-methyl-3,8-diazabicyclo[3.2.1]octane
CID 121372028
N-(3-methyloxiran-2-yl)azetidin-3-amine
CID 166876643
1-(3,5-dimethylcyclohexyl)-2,6-dimethylpiperazine
CID 64730271
(2S,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrole;hydrochloride
CID 163337889
(1R,4R)-5-(azetidin-3-yl)-2-oxa-5-azabicyclo[2.1.1]hexane
CID 155007795
9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 67212442
3-methyl-5-(3-methylpyrazol-1-yl)piperidine
CID 115375144
3-methyl-5-pyrrolidin-1-ylpiperidine
CID 79905165
4-(azetidin-3-yl)-2,6-dimethyl-1,4-thiazinane 1,1-dioxide
CID 130791969
3-(3,4-dimethylpyrrolidin-1-yl)-5-methylpiperidine
CID 115373534
3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 142316652
2,6-dimethylmorpholine;propane
CID 143985013

Frequently Asked Questions

What is the IUPAC name of (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 146275623) is (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane is CC1OC1N1C2CNC[C@@H]1C2.
What is the InChIKey of (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is IBRQVOLFALCWMD-GGRBJAFOSA-N. The full InChI is InChI=1S/C8H14N2O/c1-5-8(11-5)10-6-2-7(10)4-9-3-6/h5-9H,2-4H2,1H3/t5?,6-,7?,8?/m0/s1.
What are the key properties of (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
(5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 154.21 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(3-methyloxiran-2-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 146275623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).