tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate

C14H26N6O2 — CID 107093202

IUPACtert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCn1ncnc1CC(NN)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N6O2/c1-14(2,3)22-13(21)20-6-5-10(8-20)11(18-15)7-12-16-9-17-19(12)4/h9-11,18H,5-8,15H2,1-4H3
InChIKeyMBMSIIJXEPZCSP-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.45
Rot. Bonds4

About tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107093202) has the molecular formula C14H26N6O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID107093202
Molecular FormulaC14H26N6O2
Molecular Weight310.40 g/mol
Exact Mass310.21
IUPAC Nametert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCn1ncnc1CC(NN)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N6O2/c1-14(2,3)22-13(21)20-6-5-10(8-20)11(18-15)7-12-16-9-17-19(12)4/h9-11,18H,5-8,15H2,1-4H3
InChIKeyMBMSIIJXEPZCSP-UHFFFAOYSA-N
XLogP0.45
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092517
tert-butyl 3-(1-hydrazinyl-2-pyridin-2-ylethyl)pyrrolidine-1-carboxylate
CID 107093198
tert-butyl 3-(2-cyclobutyl-1-hydrazinylethyl)pyrrolidine-1-carboxylate
CID 107093178
tert-butyl 3-[1-(methylamino)-2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092582
tert-butyl 3-(1-hydrazinyl-4-methoxybutyl)pyrrolidine-1-carboxylate
CID 107093261
tert-butyl 3-[2-cyclopentyl-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092330
tert-butyl 3-(1-hydrazinyl-4-methylsulfonylbutyl)pyrrolidine-1-carboxylate
CID 107093119
tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092337
tert-butyl 3-[1-(ethylamino)pent-4-enyl]pyrrolidine-1-carboxylate
CID 107092460
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate (CID 107093202) is tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate is Cn1ncnc1CC(NN)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is MBMSIIJXEPZCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O2/c1-14(2,3)22-13(21)20-6-5-10(8-20)11(18-15)7-12-16-9-17-19(12)4/h9-11,18H,5-8,15H2,1-4H3.
What are the key properties of tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107093202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).