ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate

C21H24FNO2 — CID 161062164

IUPACethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)CN(Cc2ccccc2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C21H24FNO2/c1-2-25-20(24)21(22)16-23(14-18-11-7-4-8-12-18)15-19(21)13-17-9-5-3-6-10-17/h3-12,19H,2,13-16H2,1H3/t19-,21-/m1/s1
InChIKeyUDNRWTINWVWEED-TZIWHRDSSA-N
MW341.43 g/mol
LogP3.63
Rot. Bonds6

About ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate

ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate (PubChem CID 161062164) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate
PubChem CID161062164
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Nameethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)CN(Cc2ccccc2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C21H24FNO2/c1-2-25-20(24)21(22)16-23(14-18-11-7-4-8-12-18)15-19(21)13-17-9-5-3-6-10-17/h3-12,19H,2,13-16H2,1H3/t19-,21-/m1/s1
InChIKeyUDNRWTINWVWEED-TZIWHRDSSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-Ethyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324789
Ethyl 4-phenyl-1-(phenylmethyl)-4-piperidinecarboxylate
CID 418389
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182339
8-Benzyl-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297830
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-, ethyl ester, (1R,2S,3S,5S)-
CID 57398645
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
(3R,4R)-1-Benzyl-3-phenyl-piperidine-4-carboxylic acid ethyl ester
CID 16682153
Ethyl 2-phenyl-3-(pyrrolidin-1-yl)propanoate
CID 4263366
Butaverine
CID 189889
(3,6-Dibenzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-en-2-yl)-acetic acid methyl ester; hydrochloride
CID 44354269
ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73349672
(3S,4R)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73354189

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate (CID 161062164) is ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(F)CN(Cc2ccccc2)C[C@H]1Cc1ccccc1.
What is the InChIKey of ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate?
The InChIKey is UDNRWTINWVWEED-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-2-25-20(24)21(22)16-23(14-18-11-7-4-8-12-18)15-19(21)13-17-9-5-3-6-10-17/h3-12,19H,2,13-16H2,1H3/t19-,21-/m1/s1.
What are the key properties of ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate?
ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate is sourced from PubChem (CID 161062164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).