(1S)-3,8-diazabicyclo[3.2.1]octan-2-one

C6H10N2O — CID 45092766

IUPAC(1S)-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESO=C1NCC2CC[C@@H]1N2
InChIInChI=1S/C6H10N2O/c9-6-5-2-1-4(8-5)3-7-6/h4-5,8H,1-3H2,(H,7,9)/t4?,5-/m0/s1
InChIKeyGTHHTBKYROANEX-AKGZTFGVSA-N
MW126.16 g/mol
LogP-0.76
Rot. Bonds

About (1S)-3,8-diazabicyclo[3.2.1]octan-2-one

(1S)-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 45092766) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is (1S)-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S)-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID45092766
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name(1S)-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESO=C1NCC2CC[C@@H]1N2
InChIInChI=1S/C6H10N2O/c9-6-5-2-1-4(8-5)3-7-6/h4-5,8H,1-3H2,(H,7,9)/t4?,5-/m0/s1
InChIKeyGTHHTBKYROANEX-AKGZTFGVSA-N
XLogP-0.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-3,8-diazabicyclo[3.2.1]octane-2-thione
CID 148827081
(6S)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 134159257
(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 51000267
(3R)-3-hydroxyazetidin-2-one
CID 97184618
3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one
CID 165157963
(1R,5S)-3-azabicyclo[3.2.1]octan-2-one
CID 14813870
5-oxa-4,11-diazatricyclo[6.2.1.02,6]undec-2(6)-en-3-one
CID 82414345
3-azabicyclo[3.1.1]heptan-2-one
CID 73425066
(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 174173317
(3S,4R)-3,4-diaminopyrrolidin-2-one
CID 55291509
3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride
CID 167716973
(1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 51007009

Frequently Asked Questions

What is the IUPAC name of (1S)-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S)-3,8-diazabicyclo[3.2.1]octan-2-one (CID 45092766) is (1S)-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S)-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S)-3,8-diazabicyclo[3.2.1]octan-2-one is O=C1NCC2CC[C@@H]1N2.
What is the InChIKey of (1S)-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is GTHHTBKYROANEX-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H10N2O/c9-6-5-2-1-4(8-5)3-7-6/h4-5,8H,1-3H2,(H,7,9)/t4?,5-/m0/s1.
What are the key properties of (1S)-3,8-diazabicyclo[3.2.1]octan-2-one?
(1S)-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 126.16 g/mol, XLogP of -0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 45092766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).