(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol

C13H18N4O2 — CID 122224429

IUPAC(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol
SMILES[N-]=[N+]=N[C@@H]1CNC[C@@H](O)C[C@H]1OCc1ccccc1
InChIInChI=1S/C13H18N4O2/c14-17-16-12-8-15-7-11(18)6-13(12)19-9-10-4-2-1-3-5-10/h1-5,11-13,15,18H,6-9H2/t11-,12+,13+/m0/s1
InChIKeyWCOSALBIDZOUEZ-YNEHKIRRSA-N
MW262.31 g/mol
LogP1.60
Rot. Bonds4

About (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol

(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol (PubChem CID 122224429) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol.

Molecular Properties

Compound Name(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol
PubChem CID122224429
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol
SMILES[N-]=[N+]=N[C@@H]1CNC[C@@H](O)C[C@H]1OCc1ccccc1
InChIInChI=1S/C13H18N4O2/c14-17-16-12-8-15-7-11(18)6-13(12)19-9-10-4-2-1-3-5-10/h1-5,11-13,15,18H,6-9H2/t11-,12+,13+/m0/s1
InChIKeyWCOSALBIDZOUEZ-YNEHKIRRSA-N
XLogP1.60
TPSA90.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
CID 102198311
(3R,4R,6R)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
CID 102198313
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
(2-azido-4-phenylmethoxycyclopentyl) acetate
CID 126646228
3-azidopiperidin-4-ol;benzyl formate
CID 161036210
3,4,5-tris(phenylmethoxy)piperidine
CID 14642637
(2S,3R,5S,6R)-5-azido-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 101123036
(1R,3R,4S)-3-methyl-4-phenylmethoxycyclopentan-1-ol
CID 134527646
(3R,4R,5R,6R)-2-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 122206664
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
CID 10507155
tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 71524465

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol?
The IUPAC name of (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol (CID 122224429) is (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol.
What is the SMILES notation for (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol?
The canonical SMILES for (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol is [N-]=[N+]=N[C@@H]1CNC[C@@H](O)C[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol?
The InChIKey is WCOSALBIDZOUEZ-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H18N4O2/c14-17-16-12-8-15-7-11(18)6-13(12)19-9-10-4-2-1-3-5-10/h1-5,11-13,15,18H,6-9H2/t11-,12+,13+/m0/s1.
What are the key properties of (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol?
(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol has a molecular weight of 262.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol is sourced from PubChem (CID 122224429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).