2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate

C22H23F2NO5 — CID 44765335

IUPAC2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)c2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C22H23F2NO5/c1-28-19-6-5-14(10-20(19)29-2)7-9-30-22(27)18-4-3-8-25(18)21(26)15-11-16(23)13-17(24)12-15/h5-6,10-13,18H,3-4,7-9H2,1-2H3/t18-/m0/s1
InChIKeyWMARAOCERMOBBF-SFHVURJKSA-N
MW419.42 g/mol
LogP3.37
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate

2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 44765335) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID44765335
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)c2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C22H23F2NO5/c1-28-19-6-5-14(10-20(19)29-2)7-9-30-22(27)18-4-3-8-25(18)21(26)15-11-16(23)13-17(24)12-15/h5-6,10-13,18H,3-4,7-9H2,1-2H3/t18-/m0/s1
InChIKeyWMARAOCERMOBBF-SFHVURJKSA-N
XLogP3.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 44764652
2-(3,4-dimethoxyphenyl)ethyl 1-(2-ethoxybenzoyl)piperidine-2-carboxylate
CID 44765789
2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate
CID 44765523
2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate
CID 44764644
methyl 1-(3,5-difluorobenzoyl)piperidine-2-carboxylate
CID 115280018
2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate
CID 44765016
2-(3-methoxyphenyl)ethyl 1-benzoylpiperidine-2-carboxylate
CID 166373036
butyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711971
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
ethyl 1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 115900329

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate (CID 44765335) is 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate is COc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)c2cc(F)cc(F)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is WMARAOCERMOBBF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F2NO5/c1-28-19-6-5-14(10-20(19)29-2)7-9-30-22(27)18-4-3-8-25(18)21(26)15-11-16(23)13-17(24)12-15/h5-6,10-13,18H,3-4,7-9H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate?
2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44765335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).