benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate

C23H28FNO2 — CID 142020894

IUPACbenzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
SMILESCC(C)(C)C(C(=O)OCc1ccccc1)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C23H28FNO2/c1-23(2,3)21(22(26)27-16-17-8-5-4-6-9-17)25-13-12-19(15-25)18-10-7-11-20(24)14-18/h4-11,14,19,21H,12-13,15-16H2,1-3H3
InChIKeyPQDHBQZQUNOVRJ-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.77
Rot. Bonds5

About benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate

benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate (PubChem CID 142020894) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
PubChem CID142020894
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Namebenzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
SMILESCC(C)(C)C(C(=O)OCc1ccccc1)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C23H28FNO2/c1-23(2,3)21(22(26)27-16-17-8-5-4-6-9-17)25-13-12-19(15-25)18-10-7-11-20(24)14-18/h4-11,14,19,21H,12-13,15-16H2,1-3H3
InChIKeyPQDHBQZQUNOVRJ-UHFFFAOYSA-N
XLogP4.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
CID 142021426
2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 142021348
benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate
CID 131722700
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
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
benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 18342673
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
3-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
CID 125457017
2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
3-(3-fluorophenyl)pyrrolidin-1-amine
CID 83529953
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate?
The IUPAC name of benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate (CID 142020894) is benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate.
What is the SMILES notation for benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate?
The canonical SMILES for benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate is CC(C)(C)C(C(=O)OCc1ccccc1)N1CCC(c2cccc(F)c2)C1.
What is the InChIKey of benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate?
The InChIKey is PQDHBQZQUNOVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-23(2,3)21(22(26)27-16-17-8-5-4-6-9-17)25-13-12-19(15-25)18-10-7-11-20(24)14-18/h4-11,14,19,21H,12-13,15-16H2,1-3H3.
What are the key properties of benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate?
benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate has a molecular weight of 369.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate is sourced from PubChem (CID 142020894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).