[1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate

C16H20BrNO5 — CID 4868267

IUPAC[1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate
SMILESCOc1ccc(CC2C(OC(C)=O)C(O)CN2C(C)=O)cc1Br
InChIInChI=1S/C16H20BrNO5/c1-9(19)18-8-14(21)16(23-10(2)20)13(18)7-11-4-5-15(22-3)12(17)6-11/h4-6,13-14,16,21H,7-8H2,1-3H3
InChIKeyBJHZMIKTMZCIDU-UHFFFAOYSA-N
MW386.24 g/mol
LogP1.52
Rot. Bonds4

About [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate

[1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate (PubChem CID 4868267) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate
PubChem CID4868267
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name[1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate
SMILESCOc1ccc(CC2C(OC(C)=O)C(O)CN2C(C)=O)cc1Br
InChIInChI=1S/C16H20BrNO5/c1-9(19)18-8-14(21)16(23-10(2)20)13(18)7-11-4-5-15(22-3)12(17)6-11/h4-6,13-14,16,21H,7-8H2,1-3H3
InChIKeyBJHZMIKTMZCIDU-UHFFFAOYSA-N
XLogP1.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702309
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate?
The IUPAC name of [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate (CID 4868267) is [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate.
What is the SMILES notation for [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate?
The canonical SMILES for [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate is COc1ccc(CC2C(OC(C)=O)C(O)CN2C(C)=O)cc1Br.
What is the InChIKey of [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate?
The InChIKey is BJHZMIKTMZCIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-9(19)18-8-14(21)16(23-10(2)20)13(18)7-11-4-5-15(22-3)12(17)6-11/h4-6,13-14,16,21H,7-8H2,1-3H3.
What are the key properties of [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate?
[1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate has a molecular weight of 386.24 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate is sourced from PubChem (CID 4868267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).