2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid

C17H25NO3 — CID 83982051

IUPAC2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
SMILESCCOc1ccc(N2CCC(CC(CC)C(=O)O)C2)cc1
InChIInChI=1S/C17H25NO3/c1-3-14(17(19)20)11-13-9-10-18(12-13)15-5-7-16(8-6-15)21-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyLBKCXIKUMIDMSE-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.41
Rot. Bonds7

About 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid

2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid (PubChem CID 83982051) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
PubChem CID83982051
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
SMILESCCOc1ccc(N2CCC(CC(CC)C(=O)O)C2)cc1
InChIInChI=1S/C17H25NO3/c1-3-14(17(19)20)11-13-9-10-18(12-13)15-5-7-16(8-6-15)21-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyLBKCXIKUMIDMSE-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83982053
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038
4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]butan-2-amine
CID 83982060
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
1-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 83982048
2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
CID 83981953
N-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62514030
1-(4-ethoxyphenyl)pyrrolidin-3-amine
CID 43314939
propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate
CID 83982034
1-(4-ethoxyphenyl)-3-methylpyrrolidine
CID 143805515
tert-butyl N-[2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 83982069
1-(4-ethoxyphenyl)-5-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide
CID 46481073

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid?
The IUPAC name of 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid (CID 83982051) is 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid is CCOc1ccc(N2CCC(CC(CC)C(=O)O)C2)cc1.
What is the InChIKey of 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid?
The InChIKey is LBKCXIKUMIDMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-14(17(19)20)11-13-9-10-18(12-13)15-5-7-16(8-6-15)21-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid?
2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid is sourced from PubChem (CID 83982051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).