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

C30H41BrN2O2 — CID 173486254

IUPAC2-[(3R,4S)-3-benzyl-2-bromoimino-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]1Cc1ccccc1
InChIInChI=1S/C30H41BrN2O2/c1-8-12-21-18-33(28(32-31)23(21)15-20-13-10-9-11-14-20)19-26(34)22-16-24(29(2,3)4)27(35)25(17-22)30(5,6)7/h9-11,13-14,16-17,21,23,35H,8,12,15,18-19H2,1-7H3/t21-,23-/m1/s1
InChIKeyIBAPKJWLSACJMY-FYYLOGMGSA-N
MW541.57 g/mol
LogP7.47
Rot. Bonds7

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

2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 173486254) has the molecular formula C30H41BrN2O2 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID173486254
Molecular FormulaC30H41BrN2O2
Molecular Weight541.57 g/mol
Exact Mass540.24
IUPAC Name2-[(3R,4S)-3-benzyl-2-bromoimino-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]1Cc1ccccc1
InChIInChI=1S/C30H41BrN2O2/c1-8-12-21-18-33(28(32-31)23(21)15-20-13-10-9-11-14-20)19-26(34)22-16-24(29(2,3)4)27(35)25(17-22)30(5,6)7/h9-11,13-14,16-17,21,23,35H,8,12,15,18-19H2,1-7H3/t21-,23-/m1/s1
InChIKeyIBAPKJWLSACJMY-FYYLOGMGSA-N
XLogP7.47
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 57.47
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)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 173486254) is 2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3R,4S)-3-benzyl-2-bromoimino-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]1Cc1ccccc1.
What is the InChIKey of 2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is IBAPKJWLSACJMY-FYYLOGMGSA-N. The full InChI is InChI=1S/C30H41BrN2O2/c1-8-12-21-18-33(28(32-31)23(21)15-20-13-10-9-11-14-20)19-26(34)22-16-24(29(2,3)4)27(35)25(17-22)30(5,6)7/h9-11,13-14,16-17,21,23,35H,8,12,15,18-19H2,1-7H3/t21-,23-/m1/s1.
What are the key properties of 2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 541.57 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 173486254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).