(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid

C18H26FNO3 — CID 20664083

IUPAC(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid
SMILESCCC(CC)[C@H](C(=O)O)N1C[C@H](CO)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C18H26FNO3/c1-3-12(4-2)17(18(22)23)20-9-14(11-21)16(10-20)13-6-5-7-15(19)8-13/h5-8,12,14,16-17,21H,3-4,9-11H2,1-2H3,(H,22,23)/t14-,16-,17-/m1/s1
InChIKeyZHEHIAWCQSJYBO-DJIMGWMZSA-N
MW323.41 g/mol
LogP2.72
Rot. Bonds7

About (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid

(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid (PubChem CID 20664083) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid
PubChem CID20664083
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Name(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid
SMILESCCC(CC)[C@H](C(=O)O)N1C[C@H](CO)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C18H26FNO3/c1-3-12(4-2)17(18(22)23)20-9-14(11-21)16(10-20)13-6-5-7-15(19)8-13/h5-8,12,14,16-17,21H,3-4,9-11H2,1-2H3,(H,22,23)/t14-,16-,17-/m1/s1
InChIKeyZHEHIAWCQSJYBO-DJIMGWMZSA-N
XLogP2.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid with MolForge

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Related Compounds

tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
(2R,3R)-3-cyclobutyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]butanoic acid
CID 20664076
[2-(3-fluorophenyl)cyclopropyl]methanol
CID 53275735
(2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672324
[2-(3-fluorophenyl)cyclobutyl]methanol
CID 105438736
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
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516208
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516210
[(2S,3R)-3-(3-fluorophenyl)pyrrolidin-2-yl]methanol
CID 131114074
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
(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-2-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516231
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 20664127

Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid?
The IUPAC name of (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid (CID 20664083) is (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid.
What is the SMILES notation for (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid?
The canonical SMILES for (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid is CCC(CC)[C@H](C(=O)O)N1C[C@H](CO)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid?
The InChIKey is ZHEHIAWCQSJYBO-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-3-12(4-2)17(18(22)23)20-9-14(11-21)16(10-20)13-6-5-7-15(19)8-13/h5-8,12,14,16-17,21H,3-4,9-11H2,1-2H3,(H,22,23)/t14-,16-,17-/m1/s1.
What are the key properties of (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid?
(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid is sourced from PubChem (CID 20664083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).