(2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C18H18INO3 — CID 89010284

IUPAC(2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(I)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H18INO3/c19-17-11-10-16(18(21)22)20(17)12-13-6-8-15(9-7-13)23-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17?/m0/s1
InChIKeyTUEQALGGWLIRSO-BHWOMJMDSA-N
MW423.25 g/mol
LogP4.29
Rot. Bonds5

About (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 89010284) has the molecular formula C18H18INO3 and a molecular weight of 423.25 g/mol. Its IUPAC name is (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID89010284
Molecular FormulaC18H18INO3
Molecular Weight423.25 g/mol
Exact Mass423.03
IUPAC Name(2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(I)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H18INO3/c19-17-11-10-16(18(21)22)20(17)12-13-6-8-15(9-7-13)23-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17?/m0/s1
InChIKeyTUEQALGGWLIRSO-BHWOMJMDSA-N
XLogP4.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
(2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane
CID 160923024
(3R)-N-hydroxy-1,1-dioxo-2-[(4-phenoxyphenyl)methyl]-1,2-thiazolidine-3-carboxamide
CID 87971813
(2R)-1-[[4-(3,5-difluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038234
4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 69153452
(2R,5R)-5-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 58697840
1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride
CID 67038346
1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid
CID 67038068
S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate
CID 22292937
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000

Frequently Asked Questions

What is the IUPAC name of (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 89010284) is (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(I)N1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TUEQALGGWLIRSO-BHWOMJMDSA-N. The full InChI is InChI=1S/C18H18INO3/c19-17-11-10-16(18(21)22)20(17)12-13-6-8-15(9-7-13)23-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17?/m0/s1.
What are the key properties of (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 423.25 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89010284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).