1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid

C16H18IN3O4 — CID 88578113

IUPAC1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid
SMILESC/C(CN1CCC[C@H]1Cn1cc(O)c(=O)c(C(=O)O)c1)=C(\I)C#N
InChIInChI=1S/C16H18IN3O4/c1-10(13(17)5-18)6-20-4-2-3-11(20)7-19-8-12(16(23)24)15(22)14(21)9-19/h8-9,11,21H,2-4,6-7H2,1H3,(H,23,24)/b13-10+/t11-/m0/s1
InChIKeyJDARETHQVAZKCH-CDDSVFCYSA-N
MW443.24 g/mol
LogP1.95
Rot. Bonds5

About 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid

1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid (PubChem CID 88578113) has the molecular formula C16H18IN3O4 and a molecular weight of 443.24 g/mol. Its IUPAC name is 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid
PubChem CID88578113
Molecular FormulaC16H18IN3O4
Molecular Weight443.24 g/mol
Exact Mass443.03
IUPAC Name1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid
SMILESC/C(CN1CCC[C@H]1Cn1cc(O)c(=O)c(C(=O)O)c1)=C(\I)C#N
InChIInChI=1S/C16H18IN3O4/c1-10(13(17)5-18)6-20-4-2-3-11(20)7-19-8-12(16(23)24)15(22)14(21)9-19/h8-9,11,21H,2-4,6-7H2,1H3,(H,23,24)/b13-10+/t11-/m0/s1
InChIKeyJDARETHQVAZKCH-CDDSVFCYSA-N
XLogP1.95
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid
CID 58067632
1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-hydroxy-4-oxopyridine-3-carboxylic acid
CID 58067700
5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid
CID 58067482
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 59617632
1-(2,4-dihydroxyphenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886074
2-[1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-yl]acetic acid
CID 61370538
methyl 5-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 124878924
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 78942501
1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16785578
1-(4-acetylpiperazin-1-yl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81490555
N,N-dimethyl-2-[2-(2-oxopropyl)pyrrolidin-1-yl]acetamide
CID 79546567
5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
CID 118793424

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid (CID 88578113) is 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid is C/C(CN1CCC[C@H]1Cn1cc(O)c(=O)c(C(=O)O)c1)=C(\I)C#N.
What is the InChIKey of 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid?
The InChIKey is JDARETHQVAZKCH-CDDSVFCYSA-N. The full InChI is InChI=1S/C16H18IN3O4/c1-10(13(17)5-18)6-20-4-2-3-11(20)7-19-8-12(16(23)24)15(22)14(21)9-19/h8-9,11,21H,2-4,6-7H2,1H3,(H,23,24)/b13-10+/t11-/m0/s1.
What are the key properties of 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid?
1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid has a molecular weight of 443.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-[(E)-3-cyano-3-iodo-2-methylprop-2-enyl]pyrrolidin-2-yl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 88578113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).