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

C16H29N5O2 — CID 107092517

IUPACtert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCCNC(Cc1ncnn1C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29N5O2/c1-6-17-13(9-14-18-11-19-20(14)5)12-7-8-21(10-12)15(22)23-16(2,3)4/h11-13,17H,6-10H2,1-5H3
InChIKeyYINODXYSJJJWIT-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.59
Rot. Bonds5

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

tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107092517) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID107092517
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Nametert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCCNC(Cc1ncnn1C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29N5O2/c1-6-17-13(9-14-18-11-19-20(14)5)12-7-8-21(10-12)15(22)23-16(2,3)4/h11-13,17H,6-10H2,1-5H3
InChIKeyYINODXYSJJJWIT-UHFFFAOYSA-N
XLogP1.59
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 107093202
tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092337
tert-butyl 3-[1-(methylamino)-2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092582
tert-butyl 3-[1-(ethylamino)pent-4-enyl]pyrrolidine-1-carboxylate
CID 107092460
tert-butyl 3-[1-(ethylamino)-3-methylbut-3-enyl]pyrrolidine-1-carboxylate
CID 107092540
tert-butyl 3-[2-cyclopentyl-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092330
tert-butyl 3-[ethylamino-(6-methyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092382
tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl 3-(2-cyclobutyl-1-hydrazinylethyl)pyrrolidine-1-carboxylate
CID 107093178
tert-butyl 3-(1-hydrazinyl-2-pyridin-2-ylethyl)pyrrolidine-1-carboxylate
CID 107093198
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate (CID 107092517) is tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate is CCNC(Cc1ncnn1C)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is YINODXYSJJJWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-6-17-13(9-14-18-11-19-20(14)5)12-7-8-21(10-12)15(22)23-16(2,3)4/h11-13,17H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).