tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate

C13H23N5O2 — CID 81462187

IUPACtert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCc2ncn[nH]2)C1
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-7-5-10(8-18)14-6-4-11-15-9-16-17-11/h9-10,14H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyWHMBKFNZZYWTOX-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.95
Rot. Bonds4

About tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 81462187) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID81462187
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Nametert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCc2ncn[nH]2)C1
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-7-5-10(8-18)14-6-4-11-15-9-16-17-11/h9-10,14H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyWHMBKFNZZYWTOX-UHFFFAOYSA-N
XLogP0.95
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate
CID 55205937
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tert-butyl (3R)-3-(pyrazin-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629492
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tert-butyl (3S)-3-[(5-amino-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 66738148
tert-butyl 3-[(5-methyl-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 103768701
tert-butyl (3S)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311882
tert-butyl (3R)-3-(2-piperidin-1-ylethylamino)pyrrolidine-1-carboxylate
CID 97056058
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
CID 97056740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate (CID 81462187) is tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCCc2ncn[nH]2)C1.
What is the InChIKey of tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is WHMBKFNZZYWTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-7-5-10(8-18)14-6-4-11-15-9-16-17-11/h9-10,14H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 81462187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).