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

C9H10Cl2INO3S — CID 70394960

IUPACchloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2N(C(=O)[C@@]2(Cl)I)[C@H]1C(=O)OCCl
InChIInChI=1S/C9H10Cl2INO3S/c1-8(2)4(5(14)16-3-10)13-6(15)9(11,12)7(13)17-8/h4,7H,3H2,1-2H3/t4-,7+,9+/m0/s1
InChIKeyGIDKBNUNBKWIKB-ZJKWWJTRSA-N
MW410.06 g/mol
LogP2.16
Rot. Bonds2

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

chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70394960) has the molecular formula C9H10Cl2INO3S and a molecular weight of 410.06 g/mol. Its IUPAC name is chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namechloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70394960
Molecular FormulaC9H10Cl2INO3S
Molecular Weight410.06 g/mol
Exact Mass408.88
IUPAC Namechloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2N(C(=O)[C@@]2(Cl)I)[C@H]1C(=O)OCCl
InChIInChI=1S/C9H10Cl2INO3S/c1-8(2)4(5(14)16-3-10)13-6(15)9(11,12)7(13)17-8/h4,7H,3H2,1-2H3/t4-,7+,9+/m0/s1
InChIKeyGIDKBNUNBKWIKB-ZJKWWJTRSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.06
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

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
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,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574938
benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14136112
chloromethyl (2S,5R)-6-diazo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88737393
2,2-dimethylpropanoyloxymethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13187122
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
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
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54568247
benzyl (2S,5R,6R)-6-bromo-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10960057

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 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) is chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2N(C(=O)[C@@]2(Cl)I)[C@H]1C(=O)OCCl.
What is the InChIKey of chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GIDKBNUNBKWIKB-ZJKWWJTRSA-N. The full InChI is InChI=1S/C9H10Cl2INO3S/c1-8(2)4(5(14)16-3-10)13-6(15)9(11,12)7(13)17-8/h4,7H,3H2,1-2H3/t4-,7+,9+/m0/s1.
What are the key properties of chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 410.06 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70394960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).