2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C27H35BrN2O3 — CID 173486217

IUPAC2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CN2C[C@H](CO)[C@@H](c3ccccc3)C2=NBr)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H35BrN2O3/c1-26(2,3)20-12-18(13-21(24(20)33)27(4,5)6)22(32)15-30-14-19(16-31)23(25(30)29-28)17-10-8-7-9-11-17/h7-13,19,23,31,33H,14-16H2,1-6H3/t19-,23-/m1/s1
InChIKeyWGGCJEUFDYNEGT-AUSIDOKSSA-N
MW515.49 g/mol
LogP5.59
Rot. Bonds5

About 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 173486217) has the molecular formula C27H35BrN2O3 and a molecular weight of 515.49 g/mol. Its IUPAC name is 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID173486217
Molecular FormulaC27H35BrN2O3
Molecular Weight515.49 g/mol
Exact Mass514.18
IUPAC Name2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CN2C[C@H](CO)[C@@H](c3ccccc3)C2=NBr)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H35BrN2O3/c1-26(2,3)20-12-18(13-21(24(20)33)27(4,5)6)22(32)15-30-14-19(16-31)23(25(30)29-28)17-10-8-7-9-11-17/h7-13,19,23,31,33H,14-16H2,1-6H3/t19-,23-/m1/s1
InChIKeyWGGCJEUFDYNEGT-AUSIDOKSSA-N
XLogP5.59
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 173486217) is 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CC(C)(C)c1cc(C(=O)CN2C[C@H](CO)[C@@H](c3ccccc3)C2=NBr)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is WGGCJEUFDYNEGT-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H35BrN2O3/c1-26(2,3)20-12-18(13-21(24(20)33)27(4,5)6)22(32)15-30-14-19(16-31)23(25(30)29-28)17-10-8-7-9-11-17/h7-13,19,23,31,33H,14-16H2,1-6H3/t19-,23-/m1/s1.
What are the key properties of 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 515.49 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 173486217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).