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Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate

C17H20F2N2O2 — CID 177161460

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate
SMILESC[C@H]1c2cc(F)c(F)c3ccn(c23)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H20F2N2O2/c1-9-11-7-12(18)14(19)10-5-6-21(15(10)11)8-13(9)20-16(22)23-17(2,3)4/h5-7,9,13H,8H2,1-4H3,(H,20,22)/t9-,13-/m0/s1
InChIKeyVFPWJPADKUFSDP-ZANVPECISA-N
MW322.36 g/mol
LogP3.93
Rot. Bonds1

About Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate

Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate (PubChem CID 177161460) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate
PubChem CID177161460
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate
SMILESC[C@H]1c2cc(F)c(F)c3ccn(c23)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H20F2N2O2/c1-9-11-7-12(18)14(19)10-5-6-21(15(10)11)8-13(9)20-16(22)23-17(2,3)4/h5-7,9,13H,8H2,1-4H3,(H,20,22)/t9-,13-/m0/s1
InChIKeyVFPWJPADKUFSDP-ZANVPECISA-N
XLogP3.93
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate?
The IUPAC name of Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate (CID 177161460) is tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate is C[C@H]1c2cc(F)c(F)c3ccn(c23)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate?
The InChIKey is VFPWJPADKUFSDP-ZANVPECISA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-9-11-7-12(18)14(19)10-5-6-21(15(10)11)8-13(9)20-16(22)23-17(2,3)4/h5-7,9,13H,8H2,1-4H3,(H,20,22)/t9-,13-/m0/s1.
What are the key properties of Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate?
Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate has a molecular weight of 322.36 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate is sourced from PubChem (CID 177161460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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