[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate

C19H29NO4 — CID 124739109

IUPAC[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OC[C@H]1CCN(C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H29NO4/c1-4-23-13-5-6-18(21)24-14-16-11-12-20(2)19(16)15-7-9-17(22-3)10-8-15/h7-10,16,19H,4-6,11-14H2,1-3H3/t16-,19+/m1/s1
InChIKeySCDCVKBRHSLNJA-APWZRJJASA-N
MW335.44 g/mol
LogP3.05
Rot. Bonds9

About [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate

[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate (PubChem CID 124739109) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate.

Molecular Properties

Compound Name[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate
PubChem CID124739109
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OC[C@H]1CCN(C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H29NO4/c1-4-23-13-5-6-18(21)24-14-16-11-12-20(2)19(16)15-7-9-17(22-3)10-8-15/h7-10,16,19H,4-6,11-14H2,1-3H3/t16-,19+/m1/s1
InChIKeySCDCVKBRHSLNJA-APWZRJJASA-N
XLogP3.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate?
The IUPAC name of [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate (CID 124739109) is [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate.
What is the SMILES notation for [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate?
The canonical SMILES for [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate is CCOCCCC(=O)OC[C@H]1CCN(C)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate?
The InChIKey is SCDCVKBRHSLNJA-APWZRJJASA-N. The full InChI is InChI=1S/C19H29NO4/c1-4-23-13-5-6-18(21)24-14-16-11-12-20(2)19(16)15-7-9-17(22-3)10-8-15/h7-10,16,19H,4-6,11-14H2,1-3H3/t16-,19+/m1/s1.
What are the key properties of [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate?
[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate has a molecular weight of 335.44 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate is sourced from PubChem (CID 124739109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).