tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate

C12H21N5O2 — CID 102548341

IUPACtert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(CN)nn2)C1
InChIInChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)16-5-4-10(8-16)17-7-9(6-13)14-15-17/h7,10H,4-6,8,13H2,1-3H3
InChIKeyIHNVTCNEHCWXIB-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.92
Rot. Bonds2

About tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 102548341) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID102548341
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Nametert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(CN)nn2)C1
InChIInChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)16-5-4-10(8-16)17-7-9(6-13)14-15-17/h7,10H,4-6,8,13H2,1-3H3
InChIKeyIHNVTCNEHCWXIB-UHFFFAOYSA-N
XLogP0.92
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate (CID 102548341) is tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(CN)nn2)C1.
What is the InChIKey of tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is IHNVTCNEHCWXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)16-5-4-10(8-16)17-7-9(6-13)14-15-17/h7,10H,4-6,8,13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102548341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).