1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

C13H18N2O3 — CID 79325282

IUPAC1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC1CN(C(=O)Cn2cccc2C(=O)O)CC1C
InChIInChI=1S/C13H18N2O3/c1-9-6-15(7-10(9)2)12(16)8-14-5-3-4-11(14)13(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyMVRKYKITZWLDHR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.30
Rot. Bonds3

About 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325282) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325282
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC1CN(C(=O)Cn2cccc2C(=O)O)CC1C
InChIInChI=1S/C13H18N2O3/c1-9-6-15(7-10(9)2)12(16)8-14-5-3-4-11(14)13(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyMVRKYKITZWLDHR-UHFFFAOYSA-N
XLogP1.30
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325282) is 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is CC1CN(C(=O)Cn2cccc2C(=O)O)CC1C.
What is the InChIKey of 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is MVRKYKITZWLDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-6-15(7-10(9)2)12(16)8-14-5-3-4-11(14)13(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).