(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C8H14N2O2S — CID 70433055

IUPAC(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CN)S[C@H]12
InChIInChI=1S/C8H14N2O2S/c1-4(11)6-7(12)10-3-5(2-9)13-8(6)10/h4-6,8,11H,2-3,9H2,1H3/t4-,5?,6+,8-/m1/s1
InChIKeyUTICPOYWIJJMTC-TZLAVLDLSA-N
MW202.28 g/mol
LogP-0.77
Rot. Bonds2

About (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70433055) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70433055
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CN)S[C@H]12
InChIInChI=1S/C8H14N2O2S/c1-4(11)6-7(12)10-3-5(2-9)13-8(6)10/h4-6,8,11H,2-3,9H2,1H3/t4-,5?,6+,8-/m1/s1
InChIKeyUTICPOYWIJJMTC-TZLAVLDLSA-N
XLogP-0.77
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70433055) is (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one is C[C@@H](O)[C@H]1C(=O)N2CC(CN)S[C@H]12.
What is the InChIKey of (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is UTICPOYWIJJMTC-TZLAVLDLSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-4(11)6-7(12)10-3-5(2-9)13-8(6)10/h4-6,8,11H,2-3,9H2,1H3/t4-,5?,6+,8-/m1/s1.
What are the key properties of (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 202.28 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70433055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).