3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C12H17N3O4 — CID 136958886

IUPAC3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nc[nH]c(=O)c2OC)C1
InChIInChI=1S/C12H17N3O4/c1-3-12(11(17)18)4-5-15(6-12)9-8(19-2)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyZGSGMRBTOJDYHZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.47
Rot. Bonds4

About 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 136958886) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID136958886
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nc[nH]c(=O)c2OC)C1
InChIInChI=1S/C12H17N3O4/c1-3-12(11(17)18)4-5-15(6-12)9-8(19-2)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyZGSGMRBTOJDYHZ-UHFFFAOYSA-N
XLogP0.47
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 136958886) is 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2nc[nH]c(=O)c2OC)C1.
What is the InChIKey of 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZGSGMRBTOJDYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-12(11(17)18)4-5-15(6-12)9-8(19-2)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136958886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).