tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate

C13H24N4O3 — CID 139388960

IUPACtert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCN=[N+]=[N-])CC1(C)C
InChIInChI=1S/C13H24N4O3/c1-12(2,3)20-11(18)17-9-10(8-13(17,4)5)19-7-6-15-16-14/h10H,6-9H2,1-5H3
InChIKeyRWWCABVZUBZTDY-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139388960) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139388960
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Nametert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCN=[N+]=[N-])CC1(C)C
InChIInChI=1S/C13H24N4O3/c1-12(2,3)20-11(18)17-9-10(8-13(17,4)5)19-7-6-15-16-14/h10H,6-9H2,1-5H3
InChIKeyRWWCABVZUBZTDY-UHFFFAOYSA-N
XLogP3.10
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-(2-azidoethoxy)ethoxy]piperidine-1-carboxylate
CID 150104967
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287
tert-butyl 4-[2-(3-aminosulfanylpyrazol-1-yl)ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428957
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351
tert-butyl 2-(2-azidoethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 91429754
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate
CID 125448936
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate (CID 139388960) is tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCN=[N+]=[N-])CC1(C)C.
What is the InChIKey of tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is RWWCABVZUBZTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-12(2,3)20-11(18)17-9-10(8-13(17,4)5)19-7-6-15-16-14/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139388960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).