3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate

C11H18N2O4S — CID 70424451

IUPAC3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CCCOC(N)=O)S[C@H]12
InChIInChI=1S/C11H18N2O4S/c1-6(14)8-9(15)13-5-7(18-10(8)13)3-2-4-17-11(12)16/h6-8,10,14H,2-5H2,1H3,(H2,12,16)/t6-,7?,8+,10-/m1/s1
InChIKeyHUPHQRXBFVSYNI-LCFZEIEZSA-N
MW274.34 g/mol
LogP0.14
Rot. Bonds5

About 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate

3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate (PubChem CID 70424451) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate.

Molecular Properties

Compound Name3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate
PubChem CID70424451
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CCCOC(N)=O)S[C@H]12
InChIInChI=1S/C11H18N2O4S/c1-6(14)8-9(15)13-5-7(18-10(8)13)3-2-4-17-11(12)16/h6-8,10,14H,2-5H2,1H3,(H2,12,16)/t6-,7?,8+,10-/m1/s1
InChIKeyHUPHQRXBFVSYNI-LCFZEIEZSA-N
XLogP0.14
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate?
The IUPAC name of 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate (CID 70424451) is 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate.
What is the SMILES notation for 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate?
The canonical SMILES for 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate is C[C@@H](O)[C@H]1C(=O)N2CC(CCCOC(N)=O)S[C@H]12.
What is the InChIKey of 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate?
The InChIKey is HUPHQRXBFVSYNI-LCFZEIEZSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-6(14)8-9(15)13-5-7(18-10(8)13)3-2-4-17-11(12)16/h6-8,10,14H,2-5H2,1H3,(H2,12,16)/t6-,7?,8+,10-/m1/s1.
What are the key properties of 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate?
3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate has a molecular weight of 274.34 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propyl carbamate is sourced from PubChem (CID 70424451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).