ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate

C16H20INO4 — CID 59322193

IUPACethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CI)CCN(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C16H20INO4/c1-3-22-15(20)16(10-17)8-9-18(11-16)14(19)12-4-6-13(21-2)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyWQJLYBXOYXOPIQ-UHFFFAOYSA-N
MW417.24 g/mol
LogP2.53
Rot. Bonds5

About ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate

ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate (PubChem CID 59322193) has the molecular formula C16H20INO4 and a molecular weight of 417.24 g/mol. Its IUPAC name is ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
PubChem CID59322193
Molecular FormulaC16H20INO4
Molecular Weight417.24 g/mol
Exact Mass417.04
IUPAC Nameethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CI)CCN(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C16H20INO4/c1-3-22-15(20)16(10-17)8-9-18(11-16)14(19)12-4-6-13(21-2)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyWQJLYBXOYXOPIQ-UHFFFAOYSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322203
ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322219
ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate
CID 91294315
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate
CID 91202371
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
[3-ethyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11336840
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
CID 26325589
ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate
CID 24790280
ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 42191586
ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate
CID 25298390

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate (CID 59322193) is ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate is CCOC(=O)C1(CI)CCN(C(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
The InChIKey is WQJLYBXOYXOPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO4/c1-3-22-15(20)16(10-17)8-9-18(11-16)14(19)12-4-6-13(21-2)7-5-12/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate has a molecular weight of 417.24 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59322193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).