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

C16H23NO5 — CID 3306970

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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Related Compounds

1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 2-(3,4,5-trimethoxy-phenyl)-ethyl ester
CID 44365059
Oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
Methyl 1-[(4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 384217
Ethyl 2-(2-hydroxy-4,5-dimethoxyphenyl)-2-morpholin-4-ylacetate
CID 168273417
Ethyl 1-(2,3,4-trimethoxybenzyl)piperidine-2-carboxylate
CID 659108
Ethyl 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2838426
2-[(4-Methoxy-benzyl)-(3,4,5-trimethoxy-benzyl)-amino]-3-(4-methoxy-phenyl)-propionic acid
CID 44368480
2-(3,4,5-Trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 327600
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 12146514
1-Benzo[1,3]dioxol-5-ylmethylpyrrolidine-2-carboxylic acid hydrochloride
CID 24190467
2,3-Dihydro-1,4-benzodioxin-6-YL(pyrrolidin-1-YL)acetic acid
CID 24259044
2-(1,3-Benzodioxol-5-yl)-2-pyrrolidin-1-ylacetic acid
CID 24259045

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).