4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one

C19H20BrNO4 — CID 90628629

IUPAC4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)CCc3ccc(Br)cc3)C2)cc(=O)o1
InChIInChI=1S/C19H20BrNO4/c1-13-10-17(11-19(23)24-13)25-16-8-9-21(12-16)18(22)7-4-14-2-5-15(20)6-3-14/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3
InChIKeyBGIUTWULEYCXEP-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.32
Rot. Bonds5

About 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 90628629) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID90628629
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)CCc3ccc(Br)cc3)C2)cc(=O)o1
InChIInChI=1S/C19H20BrNO4/c1-13-10-17(11-19(23)24-13)25-16-8-9-21(12-16)18(22)7-4-14-2-5-15(20)6-3-14/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3
InChIKeyBGIUTWULEYCXEP-UHFFFAOYSA-N
XLogP3.32
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629033
4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155505
4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629053
6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 90628781
N-[4-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 90628659
6-methyl-4-[1-(5-phenylpentanoyl)piperidin-4-yl]oxypyran-2-one
CID 90629096
6-methyl-4-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 129410643
4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628717
1,6-dimethyl-4-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]oxypyridin-2-one
CID 86265620
6-methyl-4-[(3R)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877879
4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155512
N-cyclohexyl-3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carboxamide
CID 90628813

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one (CID 90628629) is 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CCN(C(=O)CCc3ccc(Br)cc3)C2)cc(=O)o1.
What is the InChIKey of 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is BGIUTWULEYCXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-13-10-17(11-19(23)24-13)25-16-8-9-21(12-16)18(22)7-4-14-2-5-15(20)6-3-14/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3.
What are the key properties of 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 406.28 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90628629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).