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

C17H21IN4O2 — CID 66629137

IUPACtert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(I)cc2)n[nH]1
InChIInChI=1S/C17H21IN4O2/c1-17(2,3)24-16(23)22-10-4-5-13(22)15-19-14(20-21-15)11-6-8-12(18)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,19,20,21)
InChIKeyKBSQNPFZMNKJAR-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.15
Rot. Bonds2

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

tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 66629137) has the molecular formula C17H21IN4O2 and a molecular weight of 440.29 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID66629137
Molecular FormulaC17H21IN4O2
Molecular Weight440.29 g/mol
Exact Mass440.07
IUPAC Nametert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(I)cc2)n[nH]1
InChIInChI=1S/C17H21IN4O2/c1-17(2,3)24-16(23)22-10-4-5-13(22)15-19-14(20-21-15)11-6-8-12(18)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,19,20,21)
InChIKeyKBSQNPFZMNKJAR-UHFFFAOYSA-N
XLogP4.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 59616794
tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 88869477
tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 123683983
tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 121248826
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 53491590
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 127712850
(2R)-2-amino-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120873617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (CID 66629137) is tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(I)cc2)n[nH]1.
What is the InChIKey of tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is KBSQNPFZMNKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN4O2/c1-17(2,3)24-16(23)22-10-4-5-13(22)15-19-14(20-21-15)11-6-8-12(18)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 440.29 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66629137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).