[(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol

C8H14N2O2 — CID 46873735

IUPAC[(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol
SMILESOCC1=NC[C@H]2[C@@H](CO)[C@H]2CN1
InChIInChI=1S/C8H14N2O2/c11-3-7-5-1-9-8(4-12)10-2-6(5)7/h5-7,11-12H,1-4H2,(H,9,10)/t5-,6+,7-
InChIKeyHVJYCMDTSAREGS-KVSKUHBBSA-N
MW170.21 g/mol
LogP-1.17
Rot. Bonds2

About [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol

[(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol (PubChem CID 46873735) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol.

Molecular Properties

Compound Name[(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol
PubChem CID46873735
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name[(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol
SMILESOCC1=NC[C@H]2[C@@H](CO)[C@H]2CN1
InChIInChI=1S/C8H14N2O2/c11-3-7-5-1-9-8(4-12)10-2-6(5)7/h5-7,11-12H,1-4H2,(H,9,10)/t5-,6+,7-
InChIKeyHVJYCMDTSAREGS-KVSKUHBBSA-N
XLogP-1.17
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol?
The IUPAC name of [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol (CID 46873735) is [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol.
What is the SMILES notation for [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol?
The canonical SMILES for [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol is OCC1=NC[C@H]2[C@@H](CO)[C@H]2CN1.
What is the InChIKey of [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol?
The InChIKey is HVJYCMDTSAREGS-KVSKUHBBSA-N. The full InChI is InChI=1S/C8H14N2O2/c11-3-7-5-1-9-8(4-12)10-2-6(5)7/h5-7,11-12H,1-4H2,(H,9,10)/t5-,6+,7-.
What are the key properties of [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol?
[(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol has a molecular weight of 170.21 g/mol, XLogP of -1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S,8S)-4-(hydroxymethyl)-3,5-diazabicyclo[5.1.0]oct-3-en-8-yl]methanol is sourced from PubChem (CID 46873735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).