7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one

C8H14N2O2 — CID 177139524

IUPAC7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one
SMILESCN1CC2CC(C1=O)C(CO)N2
InChIInChI=1S/C8H14N2O2/c1-10-3-5-2-6(8(10)12)7(4-11)9-5/h5-7,9,11H,2-4H2,1H3
InChIKeyKTPMEEWBCZYYFE-UHFFFAOYSA-N
MW170.21 g/mol
LogP-1.20
Rot. Bonds1

About 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one

7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one (PubChem CID 177139524) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one
PubChem CID177139524
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one
SMILESCN1CC2CC(C1=O)C(CO)N2
InChIInChI=1S/C8H14N2O2/c1-10-3-5-2-6(8(10)12)7(4-11)9-5/h5-7,9,11H,2-4H2,1H3
InChIKeyKTPMEEWBCZYYFE-UHFFFAOYSA-N
XLogP-1.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 170608937
(3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one
CID 129405542
3-(cyclopropylmethyl)-4-(hydroxymethyl)-1-methylpyrrolidin-2-one
CID 118454198
(5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 139498091
4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one
CID 85212921
(4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyldiazinan-3-one
CID 101067779
[(1S,3S,4S)-5-trityl-2,5-diazabicyclo[2.2.1]heptan-3-yl]methanol
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(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129495804
(3R,4S)-3-[3-hydroxy-5-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 18633094
[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 58365095
[(3R)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 59093609

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one (CID 177139524) is 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one is CN1CC2CC(C1=O)C(CO)N2.
What is the InChIKey of 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is KTPMEEWBCZYYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-10-3-5-2-6(8(10)12)7(4-11)9-5/h5-7,9,11H,2-4H2,1H3.
What are the key properties of 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one?
7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 170.21 g/mol, XLogP of -1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-3-methyl-3,6-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 177139524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).