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

C9H10ClN3O3S — CID 88737393

IUPACchloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2C(=[N+]=[N-])C(=O)N2[C@H]1C(=O)OCCl
InChIInChI=1S/C9H10ClN3O3S/c1-9(2)5(8(15)16-3-10)13-6(14)4(12-11)7(13)17-9/h5,7H,3H2,1-2H3/t5-,7+/m0/s1
InChIKeyUGWZKZCLSWAJQU-CAHLUQPWSA-N
MW275.72 g/mol
LogP0.46
Rot. Bonds2

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

chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88737393) has the molecular formula C9H10ClN3O3S and a molecular weight of 275.72 g/mol. Its IUPAC name is chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namechloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88737393
Molecular FormulaC9H10ClN3O3S
Molecular Weight275.72 g/mol
Exact Mass275.01
IUPAC Namechloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2C(=[N+]=[N-])C(=O)N2[C@H]1C(=O)OCCl
InChIInChI=1S/C9H10ClN3O3S/c1-9(2)5(8(15)16-3-10)13-6(14)4(12-11)7(13)17-9/h5,7H,3H2,1-2H3/t5-,7+/m0/s1
InChIKeyUGWZKZCLSWAJQU-CAHLUQPWSA-N
XLogP0.46
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

chloromethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574935
chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70394960
chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574938
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
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14110304
benzyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11164319
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-oxopropyl (2S,5R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54281706
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 3800640
1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431117
propoxycarbonyloxymethyl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431603

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88737393) is chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2C(=[N+]=[N-])C(=O)N2[C@H]1C(=O)OCCl.
What is the InChIKey of chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is UGWZKZCLSWAJQU-CAHLUQPWSA-N. The full InChI is InChI=1S/C9H10ClN3O3S/c1-9(2)5(8(15)16-3-10)13-6(14)4(12-11)7(13)17-9/h5,7H,3H2,1-2H3/t5-,7+/m0/s1.
What are the key properties of chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 275.72 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88737393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).