methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C14H16INO3 — CID 94068737

IUPACmethyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2cc(C)c(I)c(C)c2)C1
InChIInChI=1S/C14H16INO3/c1-8-4-11(5-9(2)13(8)15)16-7-10(6-12(16)17)14(18)19-3/h4-5,10H,6-7H2,1-3H3/t10-/m1/s1
InChIKeyHGLUKKSRRYSUHC-SNVBAGLBSA-N
MW373.19 g/mol
LogP2.43
Rot. Bonds2

About methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94068737) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94068737
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Namemethyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2cc(C)c(I)c(C)c2)C1
InChIInChI=1S/C14H16INO3/c1-8-4-11(5-9(2)13(8)15)16-7-10(6-12(16)17)14(18)19-3/h4-5,10H,6-7H2,1-3H3/t10-/m1/s1
InChIKeyHGLUKKSRRYSUHC-SNVBAGLBSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.43
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-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50880504
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068742
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 94068737) is methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N(c2cc(C)c(I)c(C)c2)C1.
What is the InChIKey of methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HGLUKKSRRYSUHC-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16INO3/c1-8-4-11(5-9(2)13(8)15)16-7-10(6-12(16)17)14(18)19-3/h4-5,10H,6-7H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 373.19 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94068737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).