tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate

C16H28N4O5 — CID 42643223

IUPACtert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](OCCOC2CCCCO2)C1
InChIInChI=1S/C16H28N4O5/c1-16(2,3)25-15(21)20-10-12(18-19-17)13(11-20)22-8-9-24-14-6-4-5-7-23-14/h12-14H,4-11H2,1-3H3/t12-,13-,14?/m0/s1
InChIKeyJYGUIBGGLJBZMY-RFHHWMCGSA-N
MW356.42 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate (PubChem CID 42643223) has the molecular formula C16H28N4O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
PubChem CID42643223
Molecular FormulaC16H28N4O5
Molecular Weight356.42 g/mol
Exact Mass356.21
IUPAC Nametert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](OCCOC2CCCCO2)C1
InChIInChI=1S/C16H28N4O5/c1-16(2,3)25-15(21)20-10-12(18-19-17)13(11-20)22-8-9-24-14-6-4-5-7-23-14/h12-14H,4-11H2,1-3H3/t12-,13-,14?/m0/s1
InChIKeyJYGUIBGGLJBZMY-RFHHWMCGSA-N
XLogP2.84
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303341
Tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
CID 91337896
(3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid
CID 141159494
Tert-butyl 2-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
CID 141159501
tert-butyl (3S,4S)-3-amino-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
CID 143317051
tert-butyl (2R,4R)-2-ethyl-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 157604380
tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 160924323
tert-butyl (2R,4R)-2-ethyl-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 161080522
tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 171649437

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate (CID 42643223) is tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])[C@@H](OCCOC2CCCCO2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is JYGUIBGGLJBZMY-RFHHWMCGSA-N. The full InChI is InChI=1S/C16H28N4O5/c1-16(2,3)25-15(21)20-10-12(18-19-17)13(11-20)22-8-9-24-14-6-4-5-7-23-14/h12-14H,4-11H2,1-3H3/t12-,13-,14?/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 42643223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).