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1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid

C16H23NO5 — CID 3306970

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(C)N2CCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H23NO5/c1-10(17-7-5-6-12(17)16(18)19)11-8-13(20-2)15(22-4)14(9-11)21-3/h8-10,12H,5-7H2,1-4H3,(H,18,19)
InChIKeyLQHBVTFDAQCPFR-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.32
Rot. Bonds6

About 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid

1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3306970) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID3306970
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(C)N2CCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H23NO5/c1-10(17-7-5-6-12(17)16(18)19)11-8-13(20-2)15(22-4)14(9-11)21-3/h8-10,12H,5-7H2,1-4H3,(H,18,19)
InChIKeyLQHBVTFDAQCPFR-UHFFFAOYSA-N
XLogP2.32
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid (CID 3306970) is 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid is COc1cc(C(C)N2CCCC2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LQHBVTFDAQCPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-10(17-7-5-6-12(17)16(18)19)11-8-13(20-2)15(22-4)14(9-11)21-3/h8-10,12H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 309.36 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3306970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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