methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate

C13H14INO3 — CID 47340248

IUPACmethyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C13H14INO3/c1-18-13(17)10-6-7-15(8-10)12(16)9-2-4-11(14)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyLGFNNVOEFCYBCK-UHFFFAOYSA-N
MW359.16 g/mol
LogP1.93
Rot. Bonds2

About methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate

methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate (PubChem CID 47340248) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
PubChem CID47340248
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Namemethyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C13H14INO3/c1-18-13(17)10-6-7-15(8-10)12(16)9-2-4-11(14)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyLGFNNVOEFCYBCK-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 51.93
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 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
methyl 1-(1,3-dihydro-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylate
CID 78986505
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
(3-fluoropyrrolidin-1-yl)-(4-iodophenyl)methanone
CID 170122418
(4-iodophenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 63524427
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
methyl 1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylate
CID 47340246
methyl 1-(quinoline-6-carbonyl)pyrrolidine-3-carboxylate
CID 78988205
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate (CID 47340248) is methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(I)cc2)C1.
What is the InChIKey of methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate?
The InChIKey is LGFNNVOEFCYBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3/c1-18-13(17)10-6-7-15(8-10)12(16)9-2-4-11(14)5-3-9/h2-5,10H,6-8H2,1H3.
What are the key properties of methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate?
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate has a molecular weight of 359.16 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 47340248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).