benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate

C22H25FN4O4 — CID 164843973

IUPACbenzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=N[C@H]1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1O
InChIInChI=1S/C22H25FN4O4/c23-13-19(20-12-11-18(25-26-24)21(28)31-20)27(14-16-7-3-1-4-8-16)22(29)30-15-17-9-5-2-6-10-17/h1-10,18-21,28H,11-15H2/t18-,19+,20-,21?/m0/s1
InChIKeyOSJFCQAWCIMBTR-HWPVKAJDSA-N
MW428.46 g/mol
LogP4.34
Rot. Bonds8

About benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate

benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (PubChem CID 164843973) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
PubChem CID164843973
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namebenzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=N[C@H]1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1O
InChIInChI=1S/C22H25FN4O4/c23-13-19(20-12-11-18(25-26-24)21(28)31-20)27(14-16-7-3-1-4-8-16)22(29)30-15-17-9-5-2-6-10-17/h1-10,18-21,28H,11-15H2/t18-,19+,20-,21?/m0/s1
InChIKeyOSJFCQAWCIMBTR-HWPVKAJDSA-N
XLogP4.34
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (CID 164843973) is benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is [N-]=[N+]=N[C@H]1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1O.
What is the InChIKey of benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
The InChIKey is OSJFCQAWCIMBTR-HWPVKAJDSA-N. The full InChI is InChI=1S/C22H25FN4O4/c23-13-19(20-12-11-18(25-26-24)21(28)31-20)27(14-16-7-3-1-4-8-16)22(29)30-15-17-9-5-2-6-10-17/h1-10,18-21,28H,11-15H2/t18-,19+,20-,21?/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate has a molecular weight of 428.46 g/mol, XLogP of 4.34, 8 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,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is sourced from PubChem (CID 164843973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).