tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate

C19H29Br2NO2 — CID 134944015

IUPACtert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate
SMILESC[C@@H]1C[C@@H]2[C@H]3C[C@H](CN(C(=O)OC(C)(C)C)[C@H]3C1)[C@]1(C)[C@H]2C1(Br)Br
InChIInChI=1S/C19H29Br2NO2/c1-10-6-13-12-8-11(18(5)15(13)19(18,20)21)9-22(14(12)7-10)16(23)24-17(2,3)4/h10-15H,6-9H2,1-5H3/t10-,11-,12-,13-,14+,15+,18-/m1/s1
InChIKeyPGVMSWOUVHOMIG-VLCURSHGSA-N
MW463.25 g/mol
LogP5.41
Rot. Bonds

About tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate

tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate (PubChem CID 134944015) has the molecular formula C19H29Br2NO2 and a molecular weight of 463.25 g/mol. Its IUPAC name is tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate
PubChem CID134944015
Molecular FormulaC19H29Br2NO2
Molecular Weight463.25 g/mol
Exact Mass461.06
IUPAC Nametert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate
SMILESC[C@@H]1C[C@@H]2[C@H]3C[C@H](CN(C(=O)OC(C)(C)C)[C@H]3C1)[C@]1(C)[C@H]2C1(Br)Br
InChIInChI=1S/C19H29Br2NO2/c1-10-6-13-12-8-11(18(5)15(13)19(18,20)21)9-22(14(12)7-10)16(23)24-17(2,3)4/h10-15H,6-9H2,1-5H3/t10-,11-,12-,13-,14+,15+,18-/m1/s1
InChIKeyPGVMSWOUVHOMIG-VLCURSHGSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.25
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate with MolForge

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Related Compounds

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CID 124710107
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130337237
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
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2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
tert-butyl 5-amino-2-azabicyclo[2.1.0]pentane-2-carboxylate
CID 105441282
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carboxylic acid
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tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate
CID 139115624

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate (CID 134944015) is tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate is C[C@@H]1C[C@@H]2[C@H]3C[C@H](CN(C(=O)OC(C)(C)C)[C@H]3C1)[C@]1(C)[C@H]2C1(Br)Br.
What is the InChIKey of tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate?
The InChIKey is PGVMSWOUVHOMIG-VLCURSHGSA-N. The full InChI is InChI=1S/C19H29Br2NO2/c1-10-6-13-12-8-11(18(5)15(13)19(18,20)21)9-22(14(12)7-10)16(23)24-17(2,3)4/h10-15H,6-9H2,1-5H3/t10-,11-,12-,13-,14+,15+,18-/m1/s1.
What are the key properties of tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate?
tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate has a molecular weight of 463.25 g/mol, XLogP of 5.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate is sourced from PubChem (CID 134944015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).