propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H18ClNO6S — CID 70431603

IUPACpropoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCOC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2SC1(C)C
InChIInChI=1S/C13H18ClNO6S/c1-4-5-19-12(18)21-6-20-11(17)8-13(2,3)22-10-7(14)9(16)15(8)10/h7-8,10H,4-6H2,1-3H3/t7-,8+,10-/m1/s1
InChIKeyXZLDZCXYFUVMLJ-KHQFGBGNSA-N
MW351.81 g/mol
LogP1.72
Rot. Bonds5

About propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70431603) has the molecular formula C13H18ClNO6S and a molecular weight of 351.81 g/mol. Its IUPAC name is propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namepropoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70431603
Molecular FormulaC13H18ClNO6S
Molecular Weight351.81 g/mol
Exact Mass351.05
IUPAC Namepropoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCOC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2SC1(C)C
InChIInChI=1S/C13H18ClNO6S/c1-4-5-19-12(18)21-6-20-11(17)8-13(2,3)22-10-7(14)9(16)15(8)10/h7-8,10H,4-6H2,1-3H3/t7-,8+,10-/m1/s1
InChIKeyXZLDZCXYFUVMLJ-KHQFGBGNSA-N
XLogP1.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
CID 22803465
hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432054
1-propoxycarbonyloxyethyl 6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 142775466
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431177
2-propan-2-yloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431353
chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469676
(3-oxo-1H-2-benzofuran-1-yl) (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431087
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10365226
[(2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;dihydrochloride
CID 22809664
6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate
CID 70578949
decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 160871863
2-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70528707

Frequently Asked Questions

What is the IUPAC name of propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70431603) is propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCOC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2SC1(C)C.
What is the InChIKey of propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XZLDZCXYFUVMLJ-KHQFGBGNSA-N. The full InChI is InChI=1S/C13H18ClNO6S/c1-4-5-19-12(18)21-6-20-11(17)8-13(2,3)22-10-7(14)9(16)15(8)10/h7-8,10H,4-6H2,1-3H3/t7-,8+,10-/m1/s1.
What are the key properties of propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 351.81 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70431603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).