benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate

C26H30FNO3 — CID 86757208

IUPACbenzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
SMILESO=C[C@H]1CN([C@H](CC2CCCC2)C(=O)OCc2ccccc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C26H30FNO3/c27-23-12-6-11-21(14-23)24-16-28(15-22(24)17-29)25(13-19-7-4-5-8-19)26(30)31-18-20-9-2-1-3-10-20/h1-3,6,9-12,14,17,19,22,24-25H,4-5,7-8,13,15-16,18H2/t22-,24-,25-/m1/s1
InChIKeyOIGHNGNNCKFQIT-QLBJFCOMSA-N
MW423.53 g/mol
LogP4.73
Rot. Bonds8

About benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate

benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate (PubChem CID 86757208) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
PubChem CID86757208
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Namebenzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
SMILESO=C[C@H]1CN([C@H](CC2CCCC2)C(=O)OCc2ccccc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C26H30FNO3/c27-23-12-6-11-21(14-23)24-16-28(15-22(24)17-29)25(13-19-7-4-5-8-19)26(30)31-18-20-9-2-1-3-10-20/h1-3,6,9-12,14,17,19,22,24-25H,4-5,7-8,13,15-16,18H2/t22-,24-,25-/m1/s1
InChIKeyOIGHNGNNCKFQIT-QLBJFCOMSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.73
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 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 18342673
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
benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
CID 142021426
(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 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
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
The IUPAC name of benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate (CID 86757208) is benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate.
What is the SMILES notation for benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
The canonical SMILES for benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate is O=C[C@H]1CN([C@H](CC2CCCC2)C(=O)OCc2ccccc2)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
The InChIKey is OIGHNGNNCKFQIT-QLBJFCOMSA-N. The full InChI is InChI=1S/C26H30FNO3/c27-23-12-6-11-21(14-23)24-16-28(15-22(24)17-29)25(13-19-7-4-5-8-19)26(30)31-18-20-9-2-1-3-10-20/h1-3,6,9-12,14,17,19,22,24-25H,4-5,7-8,13,15-16,18H2/t22-,24-,25-/m1/s1.
What are the key properties of benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate has a molecular weight of 423.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate is sourced from PubChem (CID 86757208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).