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

C17H25NO3 — CID 83982053

IUPACmethyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate
SMILESCCOc1ccc(N2CCC(CC(C)C(=O)OC)C2)cc1
InChIInChI=1S/C17H25NO3/c1-4-21-16-7-5-15(6-8-16)18-10-9-14(12-18)11-13(2)17(19)20-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyVCQVCMHIGWGGBM-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.11
Rot. Bonds6

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

methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate (PubChem CID 83982053) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate
PubChem CID83982053
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate
SMILESCCOc1ccc(N2CCC(CC(C)C(=O)OC)C2)cc1
InChIInChI=1S/C17H25NO3/c1-4-21-16-7-5-15(6-8-16)18-10-9-14(12-18)11-13(2)17(19)20-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyVCQVCMHIGWGGBM-UHFFFAOYSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981420
2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
CID 83982051
methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981853
4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]butan-2-amine
CID 83982060
methyl 3-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981517
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038
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
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
1-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 83982048
tert-butyl N-[2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 83982069

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate (CID 83982053) is methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate is CCOc1ccc(N2CCC(CC(C)C(=O)OC)C2)cc1.
What is the InChIKey of methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate?
The InChIKey is VCQVCMHIGWGGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-21-16-7-5-15(6-8-16)18-10-9-14(12-18)11-13(2)17(19)20-3/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate?
methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate has a molecular weight of 291.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 83982053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).