1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

C14H16INO4 — CID 120534457

IUPAC1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2ccccc2I)C1
InChIInChI=1S/C14H16INO4/c1-20-10-7-12(14(18)19)16(8-10)13(17)6-9-4-2-3-5-11(9)15/h2-5,10,12H,6-8H2,1H3,(H,18,19)
InChIKeyFNAJBGWSYQCRRH-UHFFFAOYSA-N
MW389.19 g/mol
LogP1.53
Rot. Bonds4

About 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 120534457) has the molecular formula C14H16INO4 and a molecular weight of 389.19 g/mol. Its IUPAC name is 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID120534457
Molecular FormulaC14H16INO4
Molecular Weight389.19 g/mol
Exact Mass389.01
IUPAC Name1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2ccccc2I)C1
InChIInChI=1S/C14H16INO4/c1-20-10-7-12(14(18)19)16(8-10)13(17)6-9-4-2-3-5-11(9)15/h2-5,10,12H,6-8H2,1H3,(H,18,19)
InChIKeyFNAJBGWSYQCRRH-UHFFFAOYSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172327
4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 122108321
4-methoxy-1-(2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 24694266
4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid
CID 24708728
4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 62364996
4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43359751
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 54469246
1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24697164
1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 103932758
methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
CID 100705279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 120534457) is 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Cc2ccccc2I)C1.
What is the InChIKey of 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is FNAJBGWSYQCRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO4/c1-20-10-7-12(14(18)19)16(8-10)13(17)6-9-4-2-3-5-11(9)15/h2-5,10,12H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 389.19 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120534457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).