4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid

C11H15IN2O2 — CID 114604123

IUPAC4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCN1CCC(Cn2cc(I)cc2C(=O)O)C1
InChIInChI=1S/C11H15IN2O2/c1-13-3-2-8(5-13)6-14-7-9(12)4-10(14)11(15)16/h4,7-8H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyCROVXLVWDSHQJH-UHFFFAOYSA-N
MW334.16 g/mol
LogP1.74
Rot. Bonds3

About 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid

4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114604123) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID114604123
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCN1CCC(Cn2cc(I)cc2C(=O)O)C1
InChIInChI=1S/C11H15IN2O2/c1-13-3-2-8(5-13)6-14-7-9(12)4-10(14)11(15)16/h4,7-8H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyCROVXLVWDSHQJH-UHFFFAOYSA-N
XLogP1.74
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.74
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-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604126
4-iodo-1-[(2-methylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114606643
1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid
CID 114604177
4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604632
1-(2-fluoroethyl)-4-iodopyrrole-2-carboxylic acid
CID 130504623
4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid
CID 107817732
4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606965
1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid
CID 114605102
1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-propan-2-ylindole-5-carboxylic acid
CID 145363532
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
5-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-dione
CID 115114598
4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid
CID 114605343

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid (CID 114604123) is 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid is CN1CCC(Cn2cc(I)cc2C(=O)O)C1.
What is the InChIKey of 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is CROVXLVWDSHQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c1-13-3-2-8(5-13)6-14-7-9(12)4-10(14)11(15)16/h4,7-8H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid?
4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 334.16 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).