benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

C17H20N4O5 — CID 66553538

IUPACbenzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
SMILESCC1(C)O[C@H]2O[C@H]3[C@@H]([C@H]2O1)N(C(=O)OCc1ccccc1)C[C@@H]3N=[N+]=[N-]
InChIInChI=1S/C17H20N4O5/c1-17(2)25-14-12-13(24-15(14)26-17)11(19-20-18)8-21(12)16(22)23-9-10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeySAADFRMXNPKRRA-VQJWOFKYSA-N
MW360.37 g/mol
LogP2.56
Rot. Bonds3

About benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (PubChem CID 66553538) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
PubChem CID66553538
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Namebenzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
SMILESCC1(C)O[C@H]2O[C@H]3[C@@H]([C@H]2O1)N(C(=O)OCc1ccccc1)C[C@@H]3N=[N+]=[N-]
InChIInChI=1S/C17H20N4O5/c1-17(2)25-14-12-13(24-15(14)26-17)11(19-20-18)8-21(12)16(22)23-9-10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeySAADFRMXNPKRRA-VQJWOFKYSA-N
XLogP2.56
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate with MolForge

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 6712508
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877
(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11632199
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
(1R,7aS)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 101550877
methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate
CID 134838069
benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
CID 134847757
(2S,3aR,4R,6S,8aR,8bS)-6-methyl-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine
CID 135022500
benzyl (3aS,4R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 168353162
benzyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 177698842
benzyl (2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pyrrolidine-1-carboxylate
CID 21727600

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The IUPAC name of benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (CID 66553538) is benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.
What is the SMILES notation for benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The canonical SMILES for benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is CC1(C)O[C@H]2O[C@H]3[C@@H]([C@H]2O1)N(C(=O)OCc1ccccc1)C[C@@H]3N=[N+]=[N-].
What is the InChIKey of benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The InChIKey is SAADFRMXNPKRRA-VQJWOFKYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-17(2)25-14-12-13(24-15(14)26-17)11(19-20-18)8-21(12)16(22)23-9-10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is sourced from PubChem (CID 66553538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).