(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H17NO5S — CID 11348976

IUPAC(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](O)c3cccs3)[C@H]2O1
InChIInChI=1S/C15H17NO5S/c1-15(2,3)11-9(14(19)20)16-12(18)8(13(16)21-11)10(17)7-5-4-6-22-7/h4-6,8,10,13,17H,1-3H3,(H,19,20)/t8-,10-,13+/m0/s1
InChIKeyAWSGBRGCIWFVAY-GMOODISLSA-N
MW323.37 g/mol
LogP1.94
Rot. Bonds3

About (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11348976) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11348976
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](O)c3cccs3)[C@H]2O1
InChIInChI=1S/C15H17NO5S/c1-15(2,3)11-9(14(19)20)16-12(18)8(13(16)21-11)10(17)7-5-4-6-22-7/h4-6,8,10,13,17H,1-3H3,(H,19,20)/t8-,10-,13+/m0/s1
InChIKeyAWSGBRGCIWFVAY-GMOODISLSA-N
XLogP1.94
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22824941
(5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11358073
3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57295794
1-ethyl-4-[hydroxy(thiophen-2-yl)methyl]pyrrolidin-2-one
CID 82175881
1-hydroxy-1-thiophen-2-ylpropan-2-one
CID 15048018
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
(3R)-3-[(R)-hydroxy(thiophen-2-yl)methyl]pyrrolidine-2,5-dione
CID 177393746
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844515
(6R)-3-acetamido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154414223
3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol
CID 103457313
2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid
CID 175736427
4-(2-methyl-2-thiophen-2-ylpropanoyl)morpholine-2-carboxylic acid
CID 119239024

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11348976) is (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](O)c3cccs3)[C@H]2O1.
What is the InChIKey of (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is AWSGBRGCIWFVAY-GMOODISLSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-15(2,3)11-9(14(19)20)16-12(18)8(13(16)21-11)10(17)7-5-4-6-22-7/h4-6,8,10,13,17H,1-3H3,(H,19,20)/t8-,10-,13+/m0/s1.
What are the key properties of (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11348976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).