(5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H20N2O4S — CID 67787708

IUPAC(5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(O)C1C(=O)N2C(C(=O)O)=C(SC3CCNC3)C[C@H]12
InChIInChI=1S/C14H20N2O4S/c1-14(2,20)10-8-5-9(21-7-3-4-15-6-7)11(13(18)19)16(8)12(10)17/h7-8,10,15,20H,3-6H2,1-2H3,(H,18,19)/t7?,8-,10?/m1/s1
InChIKeyXZXLSGGJJTWUGR-CCNFQMFXSA-N
MW312.39 g/mol
LogP0.38
Rot. Bonds4

About (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67787708) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67787708
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(O)C1C(=O)N2C(C(=O)O)=C(SC3CCNC3)C[C@H]12
InChIInChI=1S/C14H20N2O4S/c1-14(2,20)10-8-5-9(21-7-3-4-15-6-7)11(13(18)19)16(8)12(10)17/h7-8,10,15,20H,3-6H2,1-2H3,(H,18,19)/t7?,8-,10?/m1/s1
InChIKeyXZXLSGGJJTWUGR-CCNFQMFXSA-N
XLogP0.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67787708) is (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)(O)C1C(=O)N2C(C(=O)O)=C(SC3CCNC3)C[C@H]12.
What is the InChIKey of (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XZXLSGGJJTWUGR-CCNFQMFXSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14(2,20)10-8-5-9(21-7-3-4-15-6-7)11(13(18)19)16(8)12(10)17/h7-8,10,15,20H,3-6H2,1-2H3,(H,18,19)/t7?,8-,10?/m1/s1.
What are the key properties of (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67787708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).