(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C14H16INO3 — CID 94068742

IUPAC(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1cc(N2C[C@@H](C(=O)O)CC2=O)cc(C)c1I
InChIInChI=1S/C14H16INO3/c1-3-9-5-11(4-8(2)13(9)15)16-7-10(14(18)19)6-12(16)17/h4-5,10H,3,6-7H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyUSWPTZMIXUZPEH-JTQLQIEISA-N
MW373.19 g/mol
LogP2.60
Rot. Bonds3

About (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94068742) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94068742
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Name(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1cc(N2C[C@@H](C(=O)O)CC2=O)cc(C)c1I
InChIInChI=1S/C14H16INO3/c1-3-9-5-11(4-8(2)13(9)15)16-7-10(14(18)19)6-12(16)17/h4-5,10H,3,6-7H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyUSWPTZMIXUZPEH-JTQLQIEISA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50880504
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
1-(4-bromo-3-ethyl-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50880480
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 100804800
1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 134159277
(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076252

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 94068742) is (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is CCc1cc(N2C[C@@H](C(=O)O)CC2=O)cc(C)c1I.
What is the InChIKey of (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is USWPTZMIXUZPEH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16INO3/c1-3-9-5-11(4-8(2)13(9)15)16-7-10(14(18)19)6-12(16)17/h4-5,10H,3,6-7H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 373.19 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94068742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).