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

C13H20IN3O2 — CID 67209069

IUPACtert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCc1[nH]c([C@@H]2CCCN2C(=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)/t9-/m0/s1
InChIKeyYTYBQPWOHOKLRE-VIFPVBQESA-N
MW377.23 g/mol
LogP3.39
Rot. Bonds1

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

tert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 67209069) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID67209069
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Nametert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCc1[nH]c([C@@H]2CCCN2C(=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)/t9-/m0/s1
InChIKeyYTYBQPWOHOKLRE-VIFPVBQESA-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

CID 67993028
CID 67993028
CID 68066919
CID 68066919
CID 70648864
CID 70648864
CID 70648872
CID 70648872
CID 77889012
CID 77889012
CID 90385537
CID 90385537
CID 117960812
CID 117960812
CID 118314448
CID 118314448
CID 77889009
CID 77889009
CID 154076860
CID 154076860
CID 23084197
CID 23084197
CID 53261950
CID 53261950

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 67209069) is tert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is Cc1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1I.
What is the InChIKey of tert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is YTYBQPWOHOKLRE-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-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 (2S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67209069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).