1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C15H21N3O6 — CID 120699577

IUPAC1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cn2ccc(=O)[nH]c2=O)(C(=O)O)C1(C)C
InChIInChI=1S/C15H21N3O6/c1-4-24-9-7-15(12(21)22,14(9,2)3)17-11(20)8-18-6-5-10(19)16-13(18)23/h5-6,9H,4,7-8H2,1-3H3,(H,17,20)(H,21,22)(H,16,19,23)
InChIKeyAXVKYHCVVAOVMG-UHFFFAOYSA-N
MW339.35 g/mol
LogP-0.69
Rot. Bonds6

About 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699577) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699577
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cn2ccc(=O)[nH]c2=O)(C(=O)O)C1(C)C
InChIInChI=1S/C15H21N3O6/c1-4-24-9-7-15(12(21)22,14(9,2)3)17-11(20)8-18-6-5-10(19)16-13(18)23/h5-6,9H,4,7-8H2,1-3H3,(H,17,20)(H,21,22)(H,16,19,23)
InChIKeyAXVKYHCVVAOVMG-UHFFFAOYSA-N
XLogP-0.69
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699577) is 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)Cn2ccc(=O)[nH]c2=O)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is AXVKYHCVVAOVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-4-24-9-7-15(12(21)22,14(9,2)3)17-11(20)8-18-6-5-10(19)16-13(18)23/h5-6,9H,4,7-8H2,1-3H3,(H,17,20)(H,21,22)(H,16,19,23).
What are the key properties of 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).