benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate

C25H28FNO3 — CID 18342673

IUPACbenzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
SMILESO=CC1CN(C(CC2CCC2)C(=O)OCc2ccccc2)CC1c1cccc(F)c1
InChIInChI=1S/C25H28FNO3/c26-22-11-5-10-20(13-22)23-15-27(14-21(23)16-28)24(12-18-8-4-9-18)25(29)30-17-19-6-2-1-3-7-19/h1-3,5-7,10-11,13,16,18,21,23-24H,4,8-9,12,14-15,17H2
InChIKeyXRYFHDSQLRUXHE-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.34
Rot. Bonds8

About benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate

benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate (PubChem CID 18342673) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
PubChem CID18342673
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Namebenzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
SMILESO=CC1CN(C(CC2CCC2)C(=O)OCc2ccccc2)CC1c1cccc(F)c1
InChIInChI=1S/C25H28FNO3/c26-22-11-5-10-20(13-22)23-15-27(14-21(23)16-28)24(12-18-8-4-9-18)25(29)30-17-19-6-2-1-3-7-19/h1-3,5-7,10-11,13,16,18,21,23-24H,4,8-9,12,14-15,17H2
InChIKeyXRYFHDSQLRUXHE-UHFFFAOYSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 86757208
benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 18342676
benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate
CID 131722700
benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate
CID 70109930
(2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid
CID 20664076
(2R)-2-[(3S,4S)-3-[[4-[(1-benzylcyclopropyl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59963376
benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
CID 142021426
benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
CID 142020894
(2R)-2-cyclopentyl-2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672311
(2R)-3-cyclopentyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20672374
2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20672507
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 21180644

Frequently Asked Questions

What is the IUPAC name of benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
The IUPAC name of benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate (CID 18342673) is benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate.
What is the SMILES notation for benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
The canonical SMILES for benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate is O=CC1CN(C(CC2CCC2)C(=O)OCc2ccccc2)CC1c1cccc(F)c1.
What is the InChIKey of benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
The InChIKey is XRYFHDSQLRUXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c26-22-11-5-10-20(13-22)23-15-27(14-21(23)16-28)24(12-18-8-4-9-18)25(29)30-17-19-6-2-1-3-7-19/h1-3,5-7,10-11,13,16,18,21,23-24H,4,8-9,12,14-15,17H2.
What are the key properties of benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate has a molecular weight of 409.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate is sourced from PubChem (CID 18342673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).