2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid

C12H17N3O3 — CID 82881244

IUPAC2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)C2CCN(C)C2)c1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7-10(12(17)18)9(5-13-7)14-11(16)8-3-4-15(2)6-8/h5,8,13H,3-4,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXTIHGOCHLBWTDC-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.91
Rot. Bonds3

About 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid

2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (PubChem CID 82881244) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
PubChem CID82881244
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)C2CCN(C)C2)c1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7-10(12(17)18)9(5-13-7)14-11(16)8-3-4-15(2)6-8/h5,8,13H,3-4,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXTIHGOCHLBWTDC-UHFFFAOYSA-N
XLogP0.91
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(bicyclo[3.1.0]hexane-3-carbonylamino)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881011
(3R)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338002
(3S)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338001
N-(2-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 110858756
5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63110712
3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
methyl 5-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 60921850
N-(3,5-dichlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 110864208
N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859688
2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82880586
N-[2-(ethylaminomethyl)phenyl]-1-methylpyrrolidine-3-carboxamide
CID 54938600
N-(3-chloro-4-methylphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859260

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (CID 82881244) is 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)C2CCN(C)C2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The InChIKey is XTIHGOCHLBWTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-10(12(17)18)9(5-13-7)14-11(16)8-3-4-15(2)6-8/h5,8,13H,3-4,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82881244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).