(2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid

C19H24FNO3 — CID 20664076

IUPAC(2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid
SMILESC[C@H](C1CCC1)[C@H](C(=O)O)N1C[C@H](c2cccc(F)c2)[C@@H](C=O)C1
InChIInChI=1S/C19H24FNO3/c1-12(13-4-2-5-13)18(19(23)24)21-9-15(11-22)17(10-21)14-6-3-7-16(20)8-14/h3,6-8,11-13,15,17-18H,2,4-5,9-10H2,1H3,(H,23,24)/t12-,15-,17-,18-/m1/s1
InChIKeyFXYBVGLIQSKCIL-DGCUDZEOSA-N
MW333.40 g/mol
LogP2.93
Rot. Bonds6

About (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid

(2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid (PubChem CID 20664076) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid
PubChem CID20664076
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name(2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid
SMILESC[C@H](C1CCC1)[C@H](C(=O)O)N1C[C@H](c2cccc(F)c2)[C@@H](C=O)C1
InChIInChI=1S/C19H24FNO3/c1-12(13-4-2-5-13)18(19(23)24)21-9-15(11-22)17(10-21)14-6-3-7-16(20)8-14/h3,6-8,11-13,15,17-18H,2,4-5,9-10H2,1H3,(H,23,24)/t12-,15-,17-,18-/m1/s1
InChIKeyFXYBVGLIQSKCIL-DGCUDZEOSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 86757208
3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid
CID 21180598
benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 18342676
(2R)-2-cyclopentyl-2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672311
(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid
CID 20664083
(2R)-2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672313
cis-(1R,2R)-2-(3-fluorophenyl)cyclopentan-1-ol
CID 26594918
cis-(1S,2S)-2-(3-fluorophenyl)cyclopentan-1-ol
CID 26594926
benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate
CID 131722700
2-[3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664286
2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20672480

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid (CID 20664076) is (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid is C[C@H](C1CCC1)[C@H](C(=O)O)N1C[C@H](c2cccc(F)c2)[C@@H](C=O)C1.
What is the InChIKey of (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid?
The InChIKey is FXYBVGLIQSKCIL-DGCUDZEOSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-12(13-4-2-5-13)18(19(23)24)21-9-15(11-22)17(10-21)14-6-3-7-16(20)8-14/h3,6-8,11-13,15,17-18H,2,4-5,9-10H2,1H3,(H,23,24)/t12-,15-,17-,18-/m1/s1.
What are the key properties of (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid?
(2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid has a molecular weight of 333.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 20664076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).