tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H22N4O5 — CID 135021844

IUPACtert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H](N=[N+]=[N-])[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1
InChIInChI=1S/C13H22N4O5/c1-12(2,3)22-11(19)17-7-8(21-13(17,4)5)9(15-16-14)10(18)20-6/h8-9H,7H2,1-6H3/t8-,9+/m0/s1
InChIKeyJPPQGEKSLHYBDC-DTWKUNHWSA-N
MW314.34 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135021844) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID135021844
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Nametert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H](N=[N+]=[N-])[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1
InChIInChI=1S/C13H22N4O5/c1-12(2,3)22-11(19)17-7-8(21-13(17,4)5)9(15-16-14)10(18)20-6/h8-9H,7H2,1-6H3/t8-,9+/m0/s1
InChIKeyJPPQGEKSLHYBDC-DTWKUNHWSA-N
XLogP2.21
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 135021844) is tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@H](N=[N+]=[N-])[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1.
What is the InChIKey of tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JPPQGEKSLHYBDC-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-12(2,3)22-11(19)17-7-8(21-13(17,4)5)9(15-16-14)10(18)20-6/h8-9H,7H2,1-6H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[(1R)-1-azido-2-methoxy-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135021844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).