6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H17NO4S — CID 70611610

IUPAC6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)C1C(Sc2ccccc2)CC2C(CCO)C(=O)N21
InChIInChI=1S/C15H17NO4S/c17-7-6-10-11-8-12(21-9-4-2-1-3-5-9)13(15(19)20)16(11)14(10)18/h1-5,10-13,17H,6-8H2,(H,19,20)
InChIKeyHNOSCFFXDWUMPO-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.21
Rot. Bonds5

About 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70611610) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70611610
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)C1C(Sc2ccccc2)CC2C(CCO)C(=O)N21
InChIInChI=1S/C15H17NO4S/c17-7-6-10-11-8-12(21-9-4-2-1-3-5-9)13(15(19)20)16(11)14(10)18/h1-5,10-13,17H,6-8H2,(H,19,20)
InChIKeyHNOSCFFXDWUMPO-UHFFFAOYSA-N
XLogP1.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70611610) is 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)C1C(Sc2ccccc2)CC2C(CCO)C(=O)N21.
What is the InChIKey of 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is HNOSCFFXDWUMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c17-7-6-10-11-8-12(21-9-4-2-1-3-5-9)13(15(19)20)16(11)14(10)18/h1-5,10-13,17H,6-8H2,(H,19,20).
What are the key properties of 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70611610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).