tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate

C21H30N2O3 — CID 162415927

IUPACtert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate
SMILESC=CC1C2Cc3nc(OC)ccc3[C@@]1(NC(=O)OC(C)(C)C)C[C@H](C)C2
InChIInChI=1S/C21H30N2O3/c1-7-15-14-10-13(2)12-21(15,23-19(24)26-20(3,4)5)16-8-9-18(25-6)22-17(16)11-14/h7-9,13-15H,1,10-12H2,2-6H3,(H,23,24)/t13-,14?,15?,21-/m1/s1
InChIKeySSIBTBDSEXQYBT-RBKXREKLSA-N
MW358.48 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate

tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate (PubChem CID 162415927) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate
PubChem CID162415927
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate
SMILESC=CC1C2Cc3nc(OC)ccc3[C@@]1(NC(=O)OC(C)(C)C)C[C@H](C)C2
InChIInChI=1S/C21H30N2O3/c1-7-15-14-10-13(2)12-21(15,23-19(24)26-20(3,4)5)16-8-9-18(25-6)22-17(16)11-14/h7-9,13-15H,1,10-12H2,2-6H3,(H,23,24)/t13-,14?,15?,21-/m1/s1
InChIKeySSIBTBDSEXQYBT-RBKXREKLSA-N
XLogP4.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate (CID 162415927) is tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate is C=CC1C2Cc3nc(OC)ccc3[C@@]1(NC(=O)OC(C)(C)C)C[C@H](C)C2.
What is the InChIKey of tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate?
The InChIKey is SSIBTBDSEXQYBT-RBKXREKLSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-7-15-14-10-13(2)12-21(15,23-19(24)26-20(3,4)5)16-8-9-18(25-6)22-17(16)11-14/h7-9,13-15H,1,10-12H2,2-6H3,(H,23,24)/t13-,14?,15?,21-/m1/s1.
What are the key properties of tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate?
tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate has a molecular weight of 358.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,11R)-13-ethenyl-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]carbamate is sourced from PubChem (CID 162415927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).