[(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate

C22H24N4O5 — CID 11091170

IUPAC[(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1[C@H]2O[C@H]2[C@@H](OCc2ccccc2)C(N=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C22H24N4O5/c1-24-22(27)31-20-18(29-13-15-10-6-3-7-11-15)16(25-26-23)17(19-21(20)30-19)28-12-14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3,(H,24,27)/t16?,17-,18+,19-,20-,21-/m0/s1
InChIKeyXCRJABXNZQDFRA-KUQDVAMZSA-N
MW424.46 g/mol
LogP3.34
Rot. Bonds8

About [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate

[(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate (PubChem CID 11091170) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate
PubChem CID11091170
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name[(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1[C@H]2O[C@H]2[C@@H](OCc2ccccc2)C(N=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C22H24N4O5/c1-24-22(27)31-20-18(29-13-15-10-6-3-7-11-15)16(25-26-23)17(19-21(20)30-19)28-12-14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3,(H,24,27)/t16?,17-,18+,19-,20-,21-/m0/s1
InChIKeyXCRJABXNZQDFRA-KUQDVAMZSA-N
XLogP3.34
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate with MolForge

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Related Compounds

[(3aS,4R,5S,6S,7R,7aS)-6-azido-5,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 139092291
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
CID 102192103
[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate
CID 59982649
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
CID 160877590
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
(3R,4S,5R,6R)-5-azido-2-fluoro-6-methyl-3,4-bis(phenylmethoxy)oxane
CID 11057757
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 102245198
(2R,3R,4R,5S,6S)-5-azido-2,3-dimethoxy-6-methyl-4-phenylmethoxyoxane
CID 101086007
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate?
The IUPAC name of [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate (CID 11091170) is [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate.
What is the SMILES notation for [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate?
The canonical SMILES for [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate is CNC(=O)O[C@@H]1[C@H]2O[C@H]2[C@@H](OCc2ccccc2)C(N=[N+]=[N-])[C@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate?
The InChIKey is XCRJABXNZQDFRA-KUQDVAMZSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-24-22(27)31-20-18(29-13-15-10-6-3-7-11-15)16(25-26-23)17(19-21(20)30-19)28-12-14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3,(H,24,27)/t16?,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate?
[(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate has a molecular weight of 424.46 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate is sourced from PubChem (CID 11091170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).