tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate

C17H24N6O3 — CID 89466024

IUPACtert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cnc(C3CC3)cn2)CC1CN=[N+]=[N-]
InChIInChI=1S/C17H24N6O3/c1-17(2,3)26-16(24)23-10-13(6-12(23)7-21-22-18)25-15-9-19-14(8-20-15)11-4-5-11/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeyMLBVKONYJYUUMR-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate

tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate (PubChem CID 89466024) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate
PubChem CID89466024
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Nametert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cnc(C3CC3)cn2)CC1CN=[N+]=[N-]
InChIInChI=1S/C17H24N6O3/c1-17(2,3)26-16(24)23-10-13(6-12(23)7-21-22-18)25-15-9-19-14(8-20-15)11-4-5-11/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeyMLBVKONYJYUUMR-UHFFFAOYSA-N
XLogP3.42
TPSA113.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.42
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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Related Compounds

tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate
CID 86723196
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117020
tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 175911299
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl 2-(hydroxymethyl)-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 139708119
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 74349786
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 175576210
tert-butyl N-[5-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118055996
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
tert-butyl (2R,4R)-2-ethenyl-4-[(6-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 156738685
tert-butyl (2S,4R)-4-(6-methoxypyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate
CID 147795105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate (CID 89466024) is tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cnc(C3CC3)cn2)CC1CN=[N+]=[N-].
What is the InChIKey of tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is MLBVKONYJYUUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-17(2,3)26-16(24)23-10-13(6-12(23)7-21-22-18)25-15-9-19-14(8-20-15)11-4-5-11/h8-9,11-13H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate?
tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 89466024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).