ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate

C22H24F2N2O4 — CID 156848185

IUPACethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(N2CCC[C@@H]2COc2ncccc2C)cc1F
InChIInChI=1S/C22H24F2N2O4/c1-3-29-21(28)12-20(27)16-10-18(24)19(11-17(16)23)26-9-5-7-15(26)13-30-22-14(2)6-4-8-25-22/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3/t15-/m1/s1
InChIKeyUPZFURBZFMMAJU-OAHLLOKOSA-N
MW418.44 g/mol
LogP3.85
Rot. Bonds8

About ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate

ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate (PubChem CID 156848185) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate
PubChem CID156848185
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Nameethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(N2CCC[C@@H]2COc2ncccc2C)cc1F
InChIInChI=1S/C22H24F2N2O4/c1-3-29-21(28)12-20(27)16-10-18(24)19(11-17(16)23)26-9-5-7-15(26)13-30-22-14(2)6-4-8-25-22/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3/t15-/m1/s1
InChIKeyUPZFURBZFMMAJU-OAHLLOKOSA-N
XLogP3.85
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
CID 156848037
(Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid
CID 175419155
6-fluoro-7-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxo-1-pyrazin-2-ylquinoline-3-carboxylic acid
CID 156848048
6-fluoro-1-(3-methoxycyclobutyl)-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 175419106
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
(2R)-2-[2-[[2-methyl-1-[(3-methyl-2-pyridinyl)oxy]propan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid
CID 166772595
N-[2-methyl-1-[(3-methyl-2-pyridinyl)oxy]propan-2-yl]-2-[(2R)-1-methylpyrrolidin-2-yl]acetamide
CID 166072035
ethyl 2-[(2R)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-yl]acetate
CID 100698900
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
cyclopropyl-[4-[(3-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]methanone
CID 126872697
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
1-cyclobutyl-6-fluoro-4-oxo-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848618

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate (CID 156848185) is ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(F)c(N2CCC[C@@H]2COc2ncccc2C)cc1F.
What is the InChIKey of ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate?
The InChIKey is UPZFURBZFMMAJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-3-29-21(28)12-20(27)16-10-18(24)19(11-17(16)23)26-9-5-7-15(26)13-30-22-14(2)6-4-8-25-22/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate?
ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate has a molecular weight of 418.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate is sourced from PubChem (CID 156848185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).