ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate

C16H20FNO4 — CID 46943819

IUPACethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCN1C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H20FNO4/c1-4-22-15(20)16(2)8-5-9-18(16)14(19)11-6-7-13(21-3)12(17)10-11/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyBKPOUXXLKJYFKQ-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.39
Rot. Bonds4

About ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate

ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate (PubChem CID 46943819) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
PubChem CID46943819
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Nameethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCN1C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H20FNO4/c1-4-22-15(20)16(2)8-5-9-18(16)14(19)11-6-7-13(21-3)12(17)10-11/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyBKPOUXXLKJYFKQ-UHFFFAOYSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate
CID 46942874
ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate
CID 46947955
ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 71914014
(3-amino-2,2-dimethylpyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 115275231
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 42393007
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one
CID 115275113
N-ethyl-1-(3-fluoro-4-methoxybenzoyl)-3-methylpiperidine-3-carboxamide
CID 46942789
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
CID 45252837
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97125477
ethyl 2-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 24560560

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate (CID 46943819) is ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate is CCOC(=O)C1(C)CCCN1C(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate?
The InChIKey is BKPOUXXLKJYFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-4-22-15(20)16(2)8-5-9-18(16)14(19)11-6-7-13(21-3)12(17)10-11/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate?
ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46943819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).