tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate

C18H34N4O5 — CID 14590847

IUPACtert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate
SMILESCOCO[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@@H](O)CN=[N+]=[N-]
InChIInChI=1S/C18H34N4O5/c1-18(2,3)27-17(24)21-14(10-13-8-6-5-7-9-13)16(26-12-25-4)15(23)11-20-22-19/h13-16,23H,5-12H2,1-4H3,(H,21,24)/t14-,15-,16+/m0/s1
InChIKeyXMFABOWFPHBKKB-HRCADAONSA-N
MW386.49 g/mol
LogP3.51
Rot. Bonds10

About tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate

tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate (PubChem CID 14590847) has the molecular formula C18H34N4O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate
PubChem CID14590847
Molecular FormulaC18H34N4O5
Molecular Weight386.49 g/mol
Exact Mass386.25
IUPAC Nametert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate
SMILESCOCO[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@@H](O)CN=[N+]=[N-]
InChIInChI=1S/C18H34N4O5/c1-18(2,3)27-17(24)21-14(10-13-8-6-5-7-9-13)16(26-12-25-4)15(23)11-20-22-19/h13-16,23H,5-12H2,1-4H3,(H,21,24)/t14-,15-,16+/m0/s1
InChIKeyXMFABOWFPHBKKB-HRCADAONSA-N
XLogP3.51
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
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': 'het-C-het_not_in_ring', '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-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate (CID 14590847) is tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate is COCO[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@@H](O)CN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate?
The InChIKey is XMFABOWFPHBKKB-HRCADAONSA-N. The full InChI is InChI=1S/C18H34N4O5/c1-18(2,3)27-17(24)21-14(10-13-8-6-5-7-9-13)16(26-12-25-4)15(23)11-20-22-19/h13-16,23H,5-12H2,1-4H3,(H,21,24)/t14-,15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate?
tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate has a molecular weight of 386.49 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate is sourced from PubChem (CID 14590847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).