[1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate

C20H31NO3 — CID 3053123

IUPAC[1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCOCCCCN1CCC(OC(=O)CC)(c2ccccc2)C1C
InChIInChI=1S/C20H31NO3/c1-4-19(22)24-20(18-11-7-6-8-12-18)13-15-21(17(20)3)14-9-10-16-23-5-2/h6-8,11-12,17H,4-5,9-10,13-16H2,1-3H3
InChIKeyCQTCPBBEDKELIH-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.75
Rot. Bonds9

About [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate

[1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (PubChem CID 3053123) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
PubChem CID3053123
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCOCCCCN1CCC(OC(=O)CC)(c2ccccc2)C1C
InChIInChI=1S/C20H31NO3/c1-4-19(22)24-20(18-11-7-6-8-12-18)13-15-21(17(20)3)14-9-10-16-23-5-2/h6-8,11-12,17H,4-5,9-10,13-16H2,1-3H3
InChIKeyCQTCPBBEDKELIH-UHFFFAOYSA-N
XLogP3.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The IUPAC name of [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (CID 3053123) is [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.
What is the SMILES notation for [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The canonical SMILES for [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is CCOCCCCN1CCC(OC(=O)CC)(c2ccccc2)C1C.
What is the InChIKey of [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The InChIKey is CQTCPBBEDKELIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-4-19(22)24-20(18-11-7-6-8-12-18)13-15-21(17(20)3)14-9-10-16-23-5-2/h6-8,11-12,17H,4-5,9-10,13-16H2,1-3H3.
What are the key properties of [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
[1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate has a molecular weight of 333.47 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxybutyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is sourced from PubChem (CID 3053123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).