methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate

C13H14INO5 — CID 107732268

IUPACmethyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)c1cc(I)ccc1O
InChIInChI=1S/C13H14INO5/c1-20-13(19)10-5-8(16)6-15(10)12(18)9-4-7(14)2-3-11(9)17/h2-4,8,10,16-17H,5-6H2,1H3
InChIKeyOECLOKGVRIBJHA-UHFFFAOYSA-N
MW391.16 g/mol
LogP0.75
Rot. Bonds2

About methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 107732268) has the molecular formula C13H14INO5 and a molecular weight of 391.16 g/mol. Its IUPAC name is methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate
PubChem CID107732268
Molecular FormulaC13H14INO5
Molecular Weight391.16 g/mol
Exact Mass390.99
IUPAC Namemethyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)c1cc(I)ccc1O
InChIInChI=1S/C13H14INO5/c1-20-13(19)10-5-8(16)6-15(10)12(18)9-4-7(14)2-3-11(9)17/h2-4,8,10,16-17H,5-6H2,1H3
InChIKeyOECLOKGVRIBJHA-UHFFFAOYSA-N
XLogP0.75
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.16
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971329
methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970979
(2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 64713874
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
methyl 4-hydroxy-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 112632513
methyl 1-(5-chloro-2-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970982
(2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114027432
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 107955996
methyl (2S,4S)-1-(furan-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 1480349
(2,4-dimethylpiperidin-1-yl)-(2-hydroxy-5-iodophenyl)methanone
CID 103522096
methyl 4-hydroxy-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 112632472

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate (CID 107732268) is methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)c1cc(I)ccc1O.
What is the InChIKey of methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is OECLOKGVRIBJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO5/c1-20-13(19)10-5-8(16)6-15(10)12(18)9-4-7(14)2-3-11(9)17/h2-4,8,10,16-17H,5-6H2,1H3.
What are the key properties of methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 391.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 107732268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).