N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C18H23FN2O4 — CID 60513202

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)NCCc2cc(F)cc3c2OCOC3)CC1=O
InChIInChI=1S/C18H23FN2O4/c1-11(2)21-8-13(7-16(21)22)18(23)20-4-3-12-5-15(19)6-14-9-24-10-25-17(12)14/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,20,23)
InChIKeyMBHOXOVTBGAXJU-UHFFFAOYSA-N
MW350.39 g/mol
LogP1.61
Rot. Bonds5

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 60513202) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID60513202
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)NCCc2cc(F)cc3c2OCOC3)CC1=O
InChIInChI=1S/C18H23FN2O4/c1-11(2)21-8-13(7-16(21)22)18(23)20-4-3-12-5-15(19)6-14-9-24-10-25-17(12)14/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,20,23)
InChIKeyMBHOXOVTBGAXJU-UHFFFAOYSA-N
XLogP1.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[2-(4-fluorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401620
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975222
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperidine-4-carboxamide
CID 55666096
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
CID 2811098
1-butan-2-yl-N-[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182117
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-propan-2-yloxypropanamide
CID 87017351
(3R)-N-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 51937367
(3R)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hydroxypiperidine-1-carboxamide
CID 94124395
(5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94669806
1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 86999685
(3R)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 95130167
3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 60547529

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 60513202) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1CC(C(=O)NCCc2cc(F)cc3c2OCOC3)CC1=O.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is MBHOXOVTBGAXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-11(2)21-8-13(7-16(21)22)18(23)20-4-3-12-5-15(19)6-14-9-24-10-25-17(12)14/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 350.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 60513202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).