tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate

C12H19N7O2 — CID 175594735

IUPACtert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N=[N+]=[N-])CC1Cn1cncn1
InChIInChI=1S/C12H19N7O2/c1-12(2,3)21-11(20)19-5-9(16-17-13)4-10(19)6-18-8-14-7-15-18/h7-10H,4-6H2,1-3H3
InChIKeyLZWUCFIAQAPWPL-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 175594735) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID175594735
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N=[N+]=[N-])CC1Cn1cncn1
InChIInChI=1S/C12H19N7O2/c1-12(2,3)21-11(20)19-5-9(16-17-13)4-10(19)6-18-8-14-7-15-18/h7-10H,4-6H2,1-3H3
InChIKeyLZWUCFIAQAPWPL-UHFFFAOYSA-N
XLogP1.97
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.97
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 4-azido-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate
CID 175594833
tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 58303468
tert-butyl (2S,4R)-4-azido-2-methylpyrrolidine-1-carboxylate
CID 59556056
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158
(2R,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842622
(2R,4R)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91202469
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate
CID 170605882
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 11397230
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate (CID 175594735) is tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])CC1Cn1cncn1.
What is the InChIKey of tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is LZWUCFIAQAPWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-12(2,3)21-11(20)19-5-9(16-17-13)4-10(19)6-18-8-14-7-15-18/h7-10H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175594735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).