[(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate

C32H28INO2 — CID 100954255

IUPAC[(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](I)CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@H]1Cc1ccccc1
InChIInChI=1S/C32H28INO2/c1-22(35)36-31-29(33)21-34(30(31)20-23-12-4-2-5-13-23)32(24-14-6-3-7-15-24)27-18-10-8-16-25(27)26-17-9-11-19-28(26)32/h2-19,29-31H,20-21H2,1H3/t29-,30-,31+/m0/s1
InChIKeyUZROYGAYIJAOIA-RWSKJCERSA-N
MW585.49 g/mol
LogP6.62
Rot. Bonds5

About [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate

[(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate (PubChem CID 100954255) has the molecular formula C32H28INO2 and a molecular weight of 585.49 g/mol. Its IUPAC name is [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate
PubChem CID100954255
Molecular FormulaC32H28INO2
Molecular Weight585.49 g/mol
Exact Mass585.12
IUPAC Name[(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](I)CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@H]1Cc1ccccc1
InChIInChI=1S/C32H28INO2/c1-22(35)36-31-29(33)21-34(30(31)20-23-12-4-2-5-13-23)32(24-14-6-3-7-15-24)27-18-10-8-16-25(27)26-17-9-11-19-28(26)32/h2-19,29-31H,20-21H2,1H3/t29-,30-,31+/m0/s1
InChIKeyUZROYGAYIJAOIA-RWSKJCERSA-N
XLogP6.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate (CID 100954255) is [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](I)CN(C2(c3ccccc3)c3ccccc3-c3ccccc32)[C@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate?
The InChIKey is UZROYGAYIJAOIA-RWSKJCERSA-N. The full InChI is InChI=1S/C32H28INO2/c1-22(35)36-31-29(33)21-34(30(31)20-23-12-4-2-5-13-23)32(24-14-6-3-7-15-24)27-18-10-8-16-25(27)26-17-9-11-19-28(26)32/h2-19,29-31H,20-21H2,1H3/t29-,30-,31+/m0/s1.
What are the key properties of [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate?
[(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate has a molecular weight of 585.49 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 100954255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).