(5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C11H17NO3S — CID 70478996

IUPAC(5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCCCCC1(C(=O)O)CN2C(=O)C[C@H]2S1
InChIInChI=1S/C11H17NO3S/c1-2-3-4-5-11(10(14)15)7-12-8(13)6-9(12)16-11/h9H,2-7H2,1H3,(H,14,15)/t9-,11?/m1/s1
InChIKeySBWLBFTUYREUNG-BFHBGLAWSA-N
MW243.33 g/mol
LogP1.70
Rot. Bonds5

About (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70478996) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70478996
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCCCCC1(C(=O)O)CN2C(=O)C[C@H]2S1
InChIInChI=1S/C11H17NO3S/c1-2-3-4-5-11(10(14)15)7-12-8(13)6-9(12)16-11/h9H,2-7H2,1H3,(H,14,15)/t9-,11?/m1/s1
InChIKeySBWLBFTUYREUNG-BFHBGLAWSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70478996) is (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CCCCCC1(C(=O)O)CN2C(=O)C[C@H]2S1.
What is the InChIKey of (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is SBWLBFTUYREUNG-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-3-4-5-11(10(14)15)7-12-8(13)6-9(12)16-11/h9H,2-7H2,1H3,(H,14,15)/t9-,11?/m1/s1.
What are the key properties of (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70478996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).