1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid

C14H20N2O4 — CID 70040939

IUPAC1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CNN2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C14H20N2O4/c1-19-12-6-5-10(8-13(12)20-2)9-15-16-7-3-4-11(16)14(17)18/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyHEXPMWGKIIISKM-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.26
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid

1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid (PubChem CID 70040939) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid
PubChem CID70040939
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CNN2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C14H20N2O4/c1-19-12-6-5-10(8-13(12)20-2)9-15-16-7-3-4-11(16)14(17)18/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyHEXPMWGKIIISKM-UHFFFAOYSA-N
XLogP1.26
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethoxyphenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 10252333
1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909301
(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54059243
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 38151892

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid (CID 70040939) is 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid is COc1ccc(CNN2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is HEXPMWGKIIISKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-12-6-5-10(8-13(12)20-2)9-15-16-7-3-4-11(16)14(17)18/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid?
1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70040939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).