(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H9NO3S — CID 70530819

IUPAC(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C2CC2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C9H9NO3S/c11-5-3-6-10(5)7(9(12)13)8(14-6)4-1-2-4/h4,6H,1-3H2,(H,12,13)/t6-/m1/s1
InChIKeyNIPYNERNOHDIIQ-ZCFIWIBFSA-N
MW211.24 g/mol
LogP1.00
Rot. Bonds2

About (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70530819) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70530819
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C2CC2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C9H9NO3S/c11-5-3-6-10(5)7(9(12)13)8(14-6)4-1-2-4/h4,6H,1-3H2,(H,12,13)/t6-/m1/s1
InChIKeyNIPYNERNOHDIIQ-ZCFIWIBFSA-N
XLogP1.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086
7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14155716
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582
(5R)-3-(carbamoyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67828995
(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154417712
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
(5R)-7-oxo-3-(2-oxopentylsulfanyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434554
(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22816248
3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67838102
(5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70531857
(6S)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790783
3-(2-carbamoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70610959

Frequently Asked Questions

What is the IUPAC name of (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70530819) is (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(C2CC2)S[C@@H]2CC(=O)N12.
What is the InChIKey of (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NIPYNERNOHDIIQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-5-3-6-10(5)7(9(12)13)8(14-6)4-1-2-4/h4,6H,1-3H2,(H,12,13)/t6-/m1/s1.
What are the key properties of (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 211.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70530819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).