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

C17H31N5O2 — CID 113248609

IUPACtert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate
SMILESCC(CC1CCCN1C(=O)OC(C)(C)C)NCCc1nncn1C
InChIInChI=1S/C17H31N5O2/c1-13(18-9-8-15-20-19-12-21(15)5)11-14-7-6-10-22(14)16(23)24-17(2,3)4/h12-14,18H,6-11H2,1-5H3
InChIKeyZEDBLEGXFGTAES-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.13
Rot. Bonds6

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

tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate (PubChem CID 113248609) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate
PubChem CID113248609
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Nametert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate
SMILESCC(CC1CCCN1C(=O)OC(C)(C)C)NCCc1nncn1C
InChIInChI=1S/C17H31N5O2/c1-13(18-9-8-15-20-19-12-21(15)5)11-14-7-6-10-22(14)16(23)24-17(2,3)4/h12-14,18H,6-11H2,1-5H3
InChIKeyZEDBLEGXFGTAES-UHFFFAOYSA-N
XLogP2.13
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate (CID 113248609) is tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate is CC(CC1CCCN1C(=O)OC(C)(C)C)NCCc1nncn1C.
What is the InChIKey of tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is ZEDBLEGXFGTAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-13(18-9-8-15-20-19-12-21(15)5)11-14-7-6-10-22(14)16(23)24-17(2,3)4/h12-14,18H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 337.47 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 113248609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).