3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid

C12H17N3O2 — CID 115529613

IUPAC3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nccc(CN2CCC(C)(C(=O)O)C2)n1
InChIInChI=1S/C12H17N3O2/c1-9-13-5-3-10(14-9)7-15-6-4-12(2,8-15)11(16)17/h3,5H,4,6-8H2,1-2H3,(H,16,17)
InChIKeyVIUZGOODUPNSDW-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.08
Rot. Bonds3

About 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 115529613) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID115529613
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nccc(CN2CCC(C)(C(=O)O)C2)n1
InChIInChI=1S/C12H17N3O2/c1-9-13-5-3-10(14-9)7-15-6-4-12(2,8-15)11(16)17/h3,5H,4,6-8H2,1-2H3,(H,16,17)
InChIKeyVIUZGOODUPNSDW-UHFFFAOYSA-N
XLogP1.08
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 79261129
1-[(2-methylpyrimidin-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 115529610
3-methyl-1-[(2-methylpyrimidin-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63136472
1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 110155945
1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147792
(2S)-N,N,2-trimethyl-4-[(2-methylpyrimidin-4-yl)methyl]morpholine-2-carboxamide
CID 95839658
3,3-dimethyl-1-[(2-methylpyrimidin-4-yl)methyl]-1,4-diazepane
CID 64948748
4-[(3-ethyl-3-methylpiperazin-1-yl)methyl]-2-methylpyrimidine
CID 64952945
1-[(2-chloropyrimidin-4-yl)methyl]-3-methylpyrrolidin-3-ol
CID 130536247
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
10-[(2-methylpyrimidin-4-yl)methyl]-6,10-diazaspiro[4.6]undecane
CID 64949153
1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064263

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 115529613) is 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1nccc(CN2CCC(C)(C(=O)O)C2)n1.
What is the InChIKey of 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VIUZGOODUPNSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-13-5-3-10(14-9)7-15-6-4-12(2,8-15)11(16)17/h3,5H,4,6-8H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115529613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).