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

C26H41BrN2O2 — CID 173486335

IUPAC2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCCC[C@@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1C(C)C
InChIInChI=1S/C26H41BrN2O2/c1-10-11-17-14-29(24(28-27)22(17)16(2)3)15-21(30)18-12-19(25(4,5)6)23(31)20(13-18)26(7,8)9/h12-13,16-17,22,31H,10-11,14-15H2,1-9H3/t17-,22-/m1/s1
InChIKeyMUDILWUVBWPSSB-VGOFRKELSA-N
MW493.53 g/mol
LogP6.88
Rot. Bonds6

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

2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 173486335) has the molecular formula C26H41BrN2O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID173486335
Molecular FormulaC26H41BrN2O2
Molecular Weight493.53 g/mol
Exact Mass492.24
IUPAC Name2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCCC[C@@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1C(C)C
InChIInChI=1S/C26H41BrN2O2/c1-10-11-17-14-29(24(28-27)22(17)16(2)3)15-21(30)18-12-19(25(4,5)6)23(31)20(13-18)26(7,8)9/h12-13,16-17,22,31H,10-11,14-15H2,1-9H3/t17-,22-/m1/s1
InChIKeyMUDILWUVBWPSSB-VGOFRKELSA-N
XLogP6.88
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 173486335) is 2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CCC[C@@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1C(C)C.
What is the InChIKey of 2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is MUDILWUVBWPSSB-VGOFRKELSA-N. The full InChI is InChI=1S/C26H41BrN2O2/c1-10-11-17-14-29(24(28-27)22(17)16(2)3)15-21(30)18-12-19(25(4,5)6)23(31)20(13-18)26(7,8)9/h12-13,16-17,22,31H,10-11,14-15H2,1-9H3/t17-,22-/m1/s1.
What are the key properties of 2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 493.53 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 173486335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).