3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid

C12H15N3O3 — CID 167921042

IUPAC3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)CCc2cncnc2)C1
InChIInChI=1S/C12H15N3O3/c1-12(11(17)18)6-15(7-12)10(16)3-2-9-4-13-8-14-5-9/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyASXPMHPZTCMCAC-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.34
Rot. Bonds4

About 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid

3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid (PubChem CID 167921042) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid
PubChem CID167921042
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)CCc2cncnc2)C1
InChIInChI=1S/C12H15N3O3/c1-12(11(17)18)6-15(7-12)10(16)3-2-9-4-13-8-14-5-9/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyASXPMHPZTCMCAC-UHFFFAOYSA-N
XLogP0.34
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
1-[7-(2-methylpropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131683938
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439
1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyrimidin-5-ylpropan-1-one
CID 131683664
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
5-methyl-2-(3-pyrimidin-5-ylpropanoyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131682883
3-pyrimidin-5-ylpropanamide
CID 91363418
3-propan-2-yl-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 106982425
1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131683667
methyl 3-pyrimidin-5-ylpropanoate
CID 18470121
1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131682921

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid (CID 167921042) is 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid is CC1(C(=O)O)CN(C(=O)CCc2cncnc2)C1.
What is the InChIKey of 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid?
The InChIKey is ASXPMHPZTCMCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-12(11(17)18)6-15(7-12)10(16)3-2-9-4-13-8-14-5-9/h4-5,8H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid?
3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 167921042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).