tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C13H20IN3O2 — CID 77241287

IUPACtert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCc1[nH]c(C2CCCN2C(=O)OC(C)(C)C)nc1I
InChIInChI=1S/C13H20IN3O2/c1-8-10(14)16-11(15-8)9-6-5-7-17(9)12(18)19-13(2,3)4/h9H,5-7H2,1-4H3,(H,15,16)
InChIKeyYTYBQPWOHOKLRE-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.39
Rot. Bonds1

About tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 77241287) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID77241287
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Nametert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCc1[nH]c(C2CCCN2C(=O)OC(C)(C)C)nc1I
InChIInChI=1S/C13H20IN3O2/c1-8-10(14)16-11(15-8)9-6-5-7-17(9)12(18)19-13(2,3)4/h9H,5-7H2,1-4H3,(H,15,16)
InChIKeyYTYBQPWOHOKLRE-UHFFFAOYSA-N
XLogP3.39
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67993028
tert-butyl (2S)-4-fluoro-2-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68066919
Tert-butyl (s)-2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70648864
(S)-tert-butyl 2-(4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70648872
tert-butyl 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77889012
tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 90385537
tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 117960812
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118314448
tert-butyl 2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77889009
2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 154076860
tert-butyl 4-(4,5-dimethyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 23084197
(2S,4S)-tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 53261950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 77241287) is tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is Cc1[nH]c(C2CCCN2C(=O)OC(C)(C)C)nc1I.
What is the InChIKey of tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is YTYBQPWOHOKLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O2/c1-8-10(14)16-11(15-8)9-6-5-7-17(9)12(18)19-13(2,3)4/h9H,5-7H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 377.23 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 77241287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).