(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C16H18INO6 — CID 89001136

IUPAC(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1C(C(=O)O)CC(CI)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18INO6/c1-23-15(21)13-12(14(19)20)7-11(8-17)18(13)16(22)24-9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3,(H,19,20)/t11?,12?,13-/m0/s1
InChIKeyFUMTYFHJJDUDHB-BPCQOVAHSA-N
MW447.23 g/mol
LogP2.07
Rot. Bonds5

About (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 89001136) has the molecular formula C16H18INO6 and a molecular weight of 447.23 g/mol. Its IUPAC name is (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID89001136
Molecular FormulaC16H18INO6
Molecular Weight447.23 g/mol
Exact Mass447.02
IUPAC Name(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1C(C(=O)O)CC(CI)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18INO6/c1-23-15(21)13-12(14(19)20)7-11(8-17)18(13)16(22)24-9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3,(H,19,20)/t11?,12?,13-/m0/s1
InChIKeyFUMTYFHJJDUDHB-BPCQOVAHSA-N
XLogP2.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056806
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate
CID 162782497
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 89001136) is (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is COC(=O)[C@@H]1C(C(=O)O)CC(CI)N1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is FUMTYFHJJDUDHB-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H18INO6/c1-23-15(21)13-12(14(19)20)7-11(8-17)18(13)16(22)24-9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3,(H,19,20)/t11?,12?,13-/m0/s1.
What are the key properties of (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 447.23 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 89001136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).