tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate

C14H19ClN2O6S — CID 90269312

IUPACtert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(=O)O[C@@H]3[C@@H](CCl)O[C@@H]2S1
InChIInChI=1S/C14H19ClN2O6S/c1-14(2,3)23-12(18)17(4)11-16-7-9-8(21-13(19)22-9)6(5-15)20-10(7)24-11/h6-10H,5H2,1-4H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyHHRDPYUHBBZAKR-VVULQXIFSA-N
MW378.83 g/mol
LogP2.19
Rot. Bonds1

About tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate

tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate (PubChem CID 90269312) has the molecular formula C14H19ClN2O6S and a molecular weight of 378.83 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
PubChem CID90269312
Molecular FormulaC14H19ClN2O6S
Molecular Weight378.83 g/mol
Exact Mass378.07
IUPAC Nametert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(=O)O[C@@H]3[C@@H](CCl)O[C@@H]2S1
InChIInChI=1S/C14H19ClN2O6S/c1-14(2,3)23-12(18)17(4)11-16-7-9-8(21-13(19)22-9)6(5-15)20-10(7)24-11/h6-10H,5H2,1-4H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyHHRDPYUHBBZAKR-VVULQXIFSA-N
XLogP2.19
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123651621
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123531982
tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123358936
tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 159389064
3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid
CID 90269323
tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
CID 134401931
tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
CID 159087346
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 69280762
tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
CID 118131757
tert-butyl N-[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123454586
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate (CID 90269312) is tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(=O)O[C@@H]3[C@@H](CCl)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate?
The InChIKey is HHRDPYUHBBZAKR-VVULQXIFSA-N. The full InChI is InChI=1S/C14H19ClN2O6S/c1-14(2,3)23-12(18)17(4)11-16-7-9-8(21-13(19)22-9)6(5-15)20-10(7)24-11/h6-10H,5H2,1-4H3/t6-,7-,8-,9-,10-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate?
tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate has a molecular weight of 378.83 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate is sourced from PubChem (CID 90269312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).