[(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate

C18H21FN2O6S — CID 91543466

IUPAC[(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](OS(C)(=O)=O)[C@H]1Cc2c(F)ccc3ccc(=O)n1c23
InChIInChI=1S/C18H21FN2O6S/c1-18(2,3)26-17(23)20-16(27-28(4,24)25)13-9-11-12(19)7-5-10-6-8-14(22)21(13)15(10)11/h5-8,13,16H,9H2,1-4H3,(H,20,23)/t13-,16-/m1/s1
InChIKeyDIDYWERUHDQANM-CZUORRHYSA-N
MW412.44 g/mol
LogP2.06
Rot. Bonds4

About [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate

[(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate (PubChem CID 91543466) has the molecular formula C18H21FN2O6S and a molecular weight of 412.44 g/mol. Its IUPAC name is [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate.

Molecular Properties

Compound Name[(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate
PubChem CID91543466
Molecular FormulaC18H21FN2O6S
Molecular Weight412.44 g/mol
Exact Mass412.11
IUPAC Name[(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](OS(C)(=O)=O)[C@H]1Cc2c(F)ccc3ccc(=O)n1c23
InChIInChI=1S/C18H21FN2O6S/c1-18(2,3)26-17(23)20-16(27-28(4,24)25)13-9-11-12(19)7-5-10-6-8-14(22)21(13)15(10)11/h5-8,13,16H,9H2,1-4H3,(H,20,23)/t13-,16-/m1/s1
InChIKeyDIDYWERUHDQANM-CZUORRHYSA-N
XLogP2.06
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate
CID 121482996
tert-butyl N-[(3S)-5-methoxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
CID 131744780
tert-butyl N-[(2R,3R)-2-(hydroxymethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]carbamate
CID 90149697
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate
CID 104856603
tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate
CID 144942779
[(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate
CID 131881761
tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate
CID 140810104
[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate
CID 122659375
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate?
The IUPAC name of [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate (CID 91543466) is [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate.
What is the SMILES notation for [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate?
The canonical SMILES for [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H](OS(C)(=O)=O)[C@H]1Cc2c(F)ccc3ccc(=O)n1c23.
What is the InChIKey of [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate?
The InChIKey is DIDYWERUHDQANM-CZUORRHYSA-N. The full InChI is InChI=1S/C18H21FN2O6S/c1-18(2,3)26-17(23)20-16(27-28(4,24)25)13-9-11-12(19)7-5-10-6-8-14(22)21(13)15(10)11/h5-8,13,16H,9H2,1-4H3,(H,20,23)/t13-,16-/m1/s1.
What are the key properties of [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate?
[(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate has a molecular weight of 412.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] methanesulfonate is sourced from PubChem (CID 91543466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).