ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate

C14H16INO3 — CID 169449719

IUPACethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)N2CCCC2)c1I
InChIInChI=1S/C14H16INO3/c1-2-19-14(18)11-7-5-6-10(12(11)15)13(17)16-8-3-4-9-16/h5-7H,2-4,8-9H2,1H3
InChIKeyQAMUOLYBKOURSL-UHFFFAOYSA-N
MW373.19 g/mol
LogP2.70
Rot. Bonds3

About ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate

ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate (PubChem CID 169449719) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate.

Molecular Properties

Compound Nameethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate
PubChem CID169449719
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Nameethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)N2CCCC2)c1I
InChIInChI=1S/C14H16INO3/c1-2-19-14(18)11-7-5-6-10(12(11)15)13(17)16-8-3-4-9-16/h5-7H,2-4,8-9H2,1H3
InChIKeyQAMUOLYBKOURSL-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.70
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

2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid
CID 169449836
(3-fluoro-2-iodophenyl)-pyrrolidin-1-ylmethanone
CID 155803238
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
ethyl 3-(2-chloropropanoyl)-2-iodobenzoate
CID 134642706
(4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103674673
ethyl 3-ethylsulfanyl-2-iodobenzoate
CID 91876292
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
CID 109090798
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl 2-(piperidine-1-carbothioylamino)benzoate
CID 12005435
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate?
The IUPAC name of ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate (CID 169449719) is ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate.
What is the SMILES notation for ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate?
The canonical SMILES for ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate is CCOC(=O)c1cccc(C(=O)N2CCCC2)c1I.
What is the InChIKey of ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate?
The InChIKey is QAMUOLYBKOURSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO3/c1-2-19-14(18)11-7-5-6-10(12(11)15)13(17)16-8-3-4-9-16/h5-7H,2-4,8-9H2,1H3.
What are the key properties of ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate?
ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate has a molecular weight of 373.19 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate is sourced from PubChem (CID 169449719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).