1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid

C11H13N3O4 — CID 176954225

IUPAC1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
SMILESCCOC(=O)c1cnc(N2CC(C(=O)O)C2)nc1
InChIInChI=1S/C11H13N3O4/c1-2-18-10(17)7-3-12-11(13-4-7)14-5-8(6-14)9(15)16/h3-4,8H,2,5-6H2,1H3,(H,15,16)
InChIKeyHCSRGDVYOGWVQB-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.17
Rot. Bonds4

About 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid

1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid (PubChem CID 176954225) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
PubChem CID176954225
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
SMILESCCOC(=O)c1cnc(N2CC(C(=O)O)C2)nc1
InChIInChI=1S/C11H13N3O4/c1-2-18-10(17)7-3-12-11(13-4-7)14-5-8(6-14)9(15)16/h3-4,8H,2,5-6H2,1H3,(H,15,16)
InChIKeyHCSRGDVYOGWVQB-UHFFFAOYSA-N
XLogP0.17
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 58844943
ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 170606050
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372444
ethyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 168680845
ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate
CID 123136125
tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
CID 155795223
1-(5-methoxycarbonylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 156541249
ethyl 2-(5-benzhydryl-2,5-diazabicyclo[2.2.0]hexan-2-yl)pyrimidine-5-carboxylate
CID 70235299
ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]morpholin-4-yl]pyrimidine-5-carboxylate
CID 159817251
cis-(1R,3S)-3-[(5-ethoxycarbonyl-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 106322147

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid (CID 176954225) is 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid is CCOC(=O)c1cnc(N2CC(C(=O)O)C2)nc1.
What is the InChIKey of 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid?
The InChIKey is HCSRGDVYOGWVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-18-10(17)7-3-12-11(13-4-7)14-5-8(6-14)9(15)16/h3-4,8H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid?
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 176954225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).