benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate

C16H22N4O4 — CID 169173217

IUPACbenzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
SMILESC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])C(O)O1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N4O4/c1-11(14-9-8-13(18-19-17)15(21)24-14)20(2)16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3/t11-,13+,14-,15?/m0/s1
InChIKeyIMSAYWMKKHNLNA-MFLQWKMISA-N
MW334.38 g/mol
LogP2.82
Rot. Bonds5

About benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate

benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate (PubChem CID 169173217) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
PubChem CID169173217
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namebenzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
SMILESC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])C(O)O1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N4O4/c1-11(14-9-8-13(18-19-17)15(21)24-14)20(2)16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3/t11-,13+,14-,15?/m0/s1
InChIKeyIMSAYWMKKHNLNA-MFLQWKMISA-N
XLogP2.82
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate
CID 170200341
benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 164844023
benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 167546569
benzyl N-[1-(5-azido-6-methyloxan-2-yl)propyl]-N-benzylcarbamate
CID 167630590
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
CID 164843841
benzyl N-[(1R)-1-[(2S)-5-azido-6-[(1R,2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266388
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266421
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol
CID 167588805
benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 167266438
benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate
CID 164843833
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 168793344

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate (CID 169173217) is benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate is C[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])C(O)O1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate?
The InChIKey is IMSAYWMKKHNLNA-MFLQWKMISA-N. The full InChI is InChI=1S/C16H22N4O4/c1-11(14-9-8-13(18-19-17)15(21)24-14)20(2)16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3/t11-,13+,14-,15?/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate?
benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate has a molecular weight of 334.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169173217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).