benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate

C22H26FNO2 — CID 142021426

IUPACbenzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCc1ccccc1)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C22H26FNO2/c1-16(2)21(22(25)26-15-17-7-4-3-5-8-17)24-12-11-19(14-24)18-9-6-10-20(23)13-18/h3-10,13,16,19,21H,11-12,14-15H2,1-2H3/t19?,21-/m1/s1
InChIKeyHQFBRJBFKIEDNQ-VGAJERRHSA-N
MW355.45 g/mol
LogP4.38
Rot. Bonds6

About benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate

benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate (PubChem CID 142021426) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
PubChem CID142021426
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Namebenzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCc1ccccc1)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C22H26FNO2/c1-16(2)21(22(25)26-15-17-7-4-3-5-8-17)24-12-11-19(14-24)18-9-6-10-20(23)13-18/h3-10,13,16,19,21H,11-12,14-15H2,1-2H3/t19?,21-/m1/s1
InChIKeyHQFBRJBFKIEDNQ-VGAJERRHSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
CID 142020894
benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate
CID 131722700
benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 18342676
benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 86757208
3-(3-fluorophenyl)pyrrolidin-1-amine
CID 83529953
benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 18342673
ethyl 2-(3-phenylpyrrolidin-1-yl)propanoate
CID 62070395
(4-methoxyphenyl)methyl (2R)-2-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
CID 131722689
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
(2R)-N-(2,4-difluorophenyl)-2-[(3S)-3-phenylpyrrolidin-1-yl]propanamide
CID 100851243

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?
The IUPAC name of benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate (CID 142021426) is benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?
The canonical SMILES for benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate is CC(C)[C@H](C(=O)OCc1ccccc1)N1CCC(c2cccc(F)c2)C1.
What is the InChIKey of benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?
The InChIKey is HQFBRJBFKIEDNQ-VGAJERRHSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-16(2)21(22(25)26-15-17-7-4-3-5-8-17)24-12-11-19(14-24)18-9-6-10-20(23)13-18/h3-10,13,16,19,21H,11-12,14-15H2,1-2H3/t19?,21-/m1/s1.
What are the key properties of benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?
benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate has a molecular weight of 355.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 142021426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).