methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate

C13H16INO2 — CID 168512470

IUPACmethyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(I)c(C)cc1N1CCCC1
InChIInChI=1S/C13H16INO2/c1-9-7-12(15-5-3-4-6-15)10(8-11(9)14)13(16)17-2/h7-8H,3-6H2,1-2H3
InChIKeyWINLBGXFXDPMGH-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.99
Rot. Bonds2

About methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate

methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate (PubChem CID 168512470) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate
PubChem CID168512470
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC Namemethyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(I)c(C)cc1N1CCCC1
InChIInChI=1S/C13H16INO2/c1-9-7-12(15-5-3-4-6-15)10(8-11(9)14)13(16)17-2/h7-8H,3-6H2,1-2H3
InChIKeyWINLBGXFXDPMGH-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate
CID 168515148
methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
CID 168513275
methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate
CID 168515668
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 4-methyl-5-piperidin-1-ylpyridine-3-carboxylate
CID 90734289
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate
CID 118695826
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677060
methyl 2-amino-3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)propanoate
CID 170884134

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate (CID 168512470) is methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate is COC(=O)c1cc(I)c(C)cc1N1CCCC1.
What is the InChIKey of methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate?
The InChIKey is WINLBGXFXDPMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2/c1-9-7-12(15-5-3-4-6-15)10(8-11(9)14)13(16)17-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate?
methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate has a molecular weight of 345.18 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 168512470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).