3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid

C18H25N3O5 — CID 141140715

IUPAC3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid
SMILESCc1c(C(=O)O)[nH]c(CC(=O)N2CCCC2CN2CCCC2)c1C(=O)O
InChIInChI=1S/C18H25N3O5/c1-11-15(17(23)24)13(19-16(11)18(25)26)9-14(22)21-8-4-5-12(21)10-20-6-2-3-7-20/h12,19H,2-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyLMGXGDSMPZMLQZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.35
Rot. Bonds6

About 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid

3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid (PubChem CID 141140715) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid
PubChem CID141140715
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid
SMILESCc1c(C(=O)O)[nH]c(CC(=O)N2CCCC2CN2CCCC2)c1C(=O)O
InChIInChI=1S/C18H25N3O5/c1-11-15(17(23)24)13(19-16(11)18(25)26)9-14(22)21-8-4-5-12(21)10-20-6-2-3-7-20/h12,19H,2-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyLMGXGDSMPZMLQZ-UHFFFAOYSA-N
XLogP1.35
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137150707
2-methyl-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58333477
ethane;2-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 143767685
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 92560101
methyl 5-acetyl-4-methyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 9450105
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985
(2,4-dimethyl-1H-pyrrol-3-yl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 141401424
3-amino-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 83620444
2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 16677625
2-(4-methoxy-3-methylphenyl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46981954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid?
The IUPAC name of 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid (CID 141140715) is 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid is Cc1c(C(=O)O)[nH]c(CC(=O)N2CCCC2CN2CCCC2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid?
The InChIKey is LMGXGDSMPZMLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-11-15(17(23)24)13(19-16(11)18(25)26)9-14(22)21-8-4-5-12(21)10-20-6-2-3-7-20/h12,19H,2-10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid?
3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 141140715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).