ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate

C18H18BrNO4 — CID 146312839

IUPACethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(N3CCCC3)c(Br)c2)cc1=O
InChIInChI=1S/C18H18BrNO4/c1-2-23-18(22)13-11-24-17(10-16(13)21)12-5-6-15(14(19)9-12)20-7-3-4-8-20/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyFCNBTGSWRUUXGN-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.85
Rot. Bonds4

About ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate

ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate (PubChem CID 146312839) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate
PubChem CID146312839
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Nameethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(N3CCCC3)c(Br)c2)cc1=O
InChIInChI=1S/C18H18BrNO4/c1-2-23-18(22)13-11-24-17(10-16(13)21)12-5-6-15(14(19)9-12)20-7-3-4-8-20/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyFCNBTGSWRUUXGN-UHFFFAOYSA-N
XLogP3.85
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-4-oxopyran-3-carboxylate
CID 150761284
6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid
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diethyl 2-oxo-6-piperidin-1-yl-1H-pyridine-3,5-dicarboxylate
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ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
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4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate
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propyl 5-(furan-2-yl)-2-morpholin-4-ylbenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate?
The IUPAC name of ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate (CID 146312839) is ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate is CCOC(=O)c1coc(-c2ccc(N3CCCC3)c(Br)c2)cc1=O.
What is the InChIKey of ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate?
The InChIKey is FCNBTGSWRUUXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-2-23-18(22)13-11-24-17(10-16(13)21)12-5-6-15(14(19)9-12)20-7-3-4-8-20/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate?
ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-4-oxopyran-3-carboxylate is sourced from PubChem (CID 146312839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).