tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate

C16H26N4O6 — CID 71653958

IUPACtert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H](CN=[N+]=[N-])CO[C@H]2[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H26N4O6/c1-15(2,3)26-14(21)19-9-8(6-18-20-17)7-22-11-10(9)23-13-12(11)24-16(4,5)25-13/h8-13H,6-7H2,1-5H3,(H,19,21)/t8-,9-,10-,11+,12-,13-/m1/s1
InChIKeyWCWSIKBKLPCGDW-JOLBHGKHSA-N
MW370.41 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate

tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate (PubChem CID 71653958) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate
PubChem CID71653958
Molecular FormulaC16H26N4O6
Molecular Weight370.41 g/mol
Exact Mass370.19
IUPAC Nametert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H](CN=[N+]=[N-])CO[C@H]2[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H26N4O6/c1-15(2,3)26-14(21)19-9-8(6-18-20-17)7-22-11-10(9)23-13-12(11)24-16(4,5)25-13/h8-13H,6-7H2,1-5H3,(H,19,21)/t8-,9-,10-,11+,12-,13-/m1/s1
InChIKeyWCWSIKBKLPCGDW-JOLBHGKHSA-N
XLogP2.08
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate (CID 71653958) is tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1[C@H](CN=[N+]=[N-])CO[C@H]2[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate?
The InChIKey is WCWSIKBKLPCGDW-JOLBHGKHSA-N. The full InChI is InChI=1S/C16H26N4O6/c1-15(2,3)26-14(21)19-9-8(6-18-20-17)7-22-11-10(9)23-13-12(11)24-16(4,5)25-13/h8-13H,6-7H2,1-5H3,(H,19,21)/t8-,9-,10-,11+,12-,13-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate?
tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate has a molecular weight of 370.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate is sourced from PubChem (CID 71653958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).