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

C29H39BrN2O3 — CID 173486284

IUPAC2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCOC[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/C29H39BrN2O3/c1-28(2,3)23-14-20(15-24(26(23)34)29(4,5)6)25(33)17-32-16-21(18-35-7)22(27(32)31-30)13-19-11-9-8-10-12-19/h8-12,14-15,21-22,34H,13,16-18H2,1-7H3/t21-,22-/m1/s1
InChIKeyAJOIBUKNXVVFCX-FGZHOGPDSA-N
MW543.55 g/mol
LogP6.32
Rot. Bonds7

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

2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 173486284) has the molecular formula C29H39BrN2O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID173486284
Molecular FormulaC29H39BrN2O3
Molecular Weight543.55 g/mol
Exact Mass542.21
IUPAC Name2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCOC[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/C29H39BrN2O3/c1-28(2,3)23-14-20(15-24(26(23)34)29(4,5)6)25(33)17-32-16-21(18-35-7)22(27(32)31-30)13-19-11-9-8-10-12-19/h8-12,14-15,21-22,34H,13,16-18H2,1-7H3/t21-,22-/m1/s1
InChIKeyAJOIBUKNXVVFCX-FGZHOGPDSA-N
XLogP6.32
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
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-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 173486284) is 2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is COC[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,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is AJOIBUKNXVVFCX-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H39BrN2O3/c1-28(2,3)23-14-20(15-24(26(23)34)29(4,5)6)25(33)17-32-16-21(18-35-7)22(27(32)31-30)13-19-11-9-8-10-12-19/h8-12,14-15,21-22,34H,13,16-18H2,1-7H3/t21-,22-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 543.55 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 173486284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).