1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14INO2 — CID 69182607

IUPAC1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(I)c1ccccc1
InChIInChI=1S/C12H14INO2/c13-11(9-5-2-1-3-6-9)14-8-4-7-10(14)12(15)16/h1-3,5-6,10-11H,4,7-8H2,(H,15,16)
InChIKeyZXTVUQZWNGJIQD-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.67
Rot. Bonds3

About 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid

1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 69182607) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID69182607
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Name1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(I)c1ccccc1
InChIInChI=1S/C12H14INO2/c13-11(9-5-2-1-3-6-9)14-8-4-7-10(14)12(15)16/h1-3,5-6,10-11H,4,7-8H2,(H,15,16)
InChIKeyZXTVUQZWNGJIQD-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71614177
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
1-(dipyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 3571659
(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
CID 90960335
1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid
CID 22996998
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 140759748
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-[phenyl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3323580
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886

Frequently Asked Questions

What is the IUPAC name of 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid (CID 69182607) is 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(I)c1ccccc1.
What is the InChIKey of 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZXTVUQZWNGJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2/c13-11(9-5-2-1-3-6-9)14-8-4-7-10(14)12(15)16/h1-3,5-6,10-11H,4,7-8H2,(H,15,16).
What are the key properties of 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 331.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69182607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).