methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H15ClN2O5S — CID 70623274

IUPACmethyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1N2C(=O)C(N3C(=O)c4ccccc4C3=O)[C@H]2S[C@@]1(C)CCl
InChIInChI=1S/C17H15ClN2O5S/c1-17(7-18)11(16(24)25-2)20-14(23)10(15(20)26-17)19-12(21)8-5-3-4-6-9(8)13(19)22/h3-6,10-11,15H,7H2,1-2H3/t10?,11?,15-,17+/m1/s1
InChIKeyAVDKFZUBBNGYCB-WZNFMNEHSA-N
MW394.84 g/mol
LogP1.11
Rot. Bonds3

About methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70623274) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70623274
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Namemethyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1N2C(=O)C(N3C(=O)c4ccccc4C3=O)[C@H]2S[C@@]1(C)CCl
InChIInChI=1S/C17H15ClN2O5S/c1-17(7-18)11(16(24)25-2)20-14(23)10(15(20)26-17)19-12(21)8-5-3-4-6-9(8)13(19)22/h3-6,10-11,15H,7H2,1-2H3/t10?,11?,15-,17+/m1/s1
InChIKeyAVDKFZUBBNGYCB-WZNFMNEHSA-N
XLogP1.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23255727
(2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 46887754
methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12042711
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302
acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22790739
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
(4-methoxyphenyl)methyl (3R,5S)-6-(4-methoxy-1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22790766
methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 23253678
(5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70553884
methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20534611

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70623274) is methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C1N2C(=O)C(N3C(=O)c4ccccc4C3=O)[C@H]2S[C@@]1(C)CCl.
What is the InChIKey of methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AVDKFZUBBNGYCB-WZNFMNEHSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-17(7-18)11(16(24)25-2)20-14(23)10(15(20)26-17)19-12(21)8-5-3-4-6-9(8)13(19)22/h3-6,10-11,15H,7H2,1-2H3/t10?,11?,15-,17+/m1/s1.
What are the key properties of methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 394.84 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70623274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).