(6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one

C8H12N2O — CID 155749033

IUPAC(6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESNCC1CC=CN2C(=O)C[C@@H]12
InChIInChI=1S/C8H12N2O/c9-5-6-2-1-3-10-7(6)4-8(10)11/h1,3,6-7H,2,4-5,9H2/t6?,7-/m0/s1
InChIKeySHDHHFLEVVVQBD-MLWJPKLSSA-N
MW152.20 g/mol
LogP0.08
Rot. Bonds1

About (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 155749033) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID155749033
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name(6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESNCC1CC=CN2C(=O)C[C@@H]12
InChIInChI=1S/C8H12N2O/c9-5-6-2-1-3-10-7(6)4-8(10)11/h1,3,6-7H,2,4-5,9H2/t6?,7-/m0/s1
InChIKeySHDHHFLEVVVQBD-MLWJPKLSSA-N
XLogP0.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-4-(aminomethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 155748910

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 155749033) is (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one is NCC1CC=CN2C(=O)C[C@@H]12.
What is the InChIKey of (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is SHDHHFLEVVVQBD-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H12N2O/c9-5-6-2-1-3-10-7(6)4-8(10)11/h1,3,6-7H,2,4-5,9H2/t6?,7-/m0/s1.
What are the key properties of (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 152.20 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(aminomethyl)-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 155749033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).