methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate

C16H20BrNO3 — CID 110661850

IUPACmethyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC1Cc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO3/c1-21-16(20)9-8-15(19)18-10-2-3-14(18)11-12-4-6-13(17)7-5-12/h4-7,14H,2-3,8-11H2,1H3
InChIKeyHIGXNBYMPMADEZ-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate

methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 110661850) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate
PubChem CID110661850
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namemethyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC1Cc1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO3/c1-21-16(20)9-8-15(19)18-10-2-3-14(18)11-12-4-6-13(17)7-5-12/h4-7,14H,2-3,8-11H2,1H3
InChIKeyHIGXNBYMPMADEZ-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate (CID 110661850) is methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC1Cc1ccc(Br)cc1.
What is the InChIKey of methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is HIGXNBYMPMADEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-21-16(20)9-8-15(19)18-10-2-3-14(18)11-12-4-6-13(17)7-5-12/h4-7,14H,2-3,8-11H2,1H3.
What are the key properties of methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate?
methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 354.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110661850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).