methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C14H16BrNO3 — CID 168692611

IUPACmethyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(C)c2cccc(Br)c2)C1
InChIInChI=1S/C14H16BrNO3/c1-9(10-4-3-5-12(15)6-10)16-8-11(7-13(16)17)14(18)19-2/h3-6,9,11H,7-8H2,1-2H3
InChIKeyCHXBBCHNEDJYNJ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.53
Rot. Bonds3

About methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168692611) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168692611
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(C)c2cccc(Br)c2)C1
InChIInChI=1S/C14H16BrNO3/c1-9(10-4-3-5-12(15)6-10)16-8-11(7-13(16)17)14(18)19-2/h3-6,9,11H,7-8H2,1-2H3
InChIKeyCHXBBCHNEDJYNJ-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692613
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 168692656
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
(3,5-dimethylphenyl) (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9057026
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8572101
1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690288
2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168695805
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
(3R)-N-(3-methoxyphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 1260369
(3S)-N-(3-methylphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004758
methyl 2-[5-bromo-1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-2,3-dihydroindol-3-yl]acetate
CID 166332229

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 168692611) is methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(C(C)c2cccc(Br)c2)C1.
What is the InChIKey of methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CHXBBCHNEDJYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9(10-4-3-5-12(15)6-10)16-8-11(7-13(16)17)14(18)19-2/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168692611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).