ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate

C12H17N3O4 — CID 136989681

IUPACethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H17N3O4/c1-3-19-12(17)8-5-4-6-15(8)10-9(18-2)11(16)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyVVAMHJJMRJZWLI-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.31
Rot. Bonds4

About ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate

ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 136989681) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
PubChem CID136989681
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nameethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H17N3O4/c1-3-19-12(17)8-5-4-6-15(8)10-9(18-2)11(16)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyVVAMHJJMRJZWLI-UHFFFAOYSA-N
XLogP0.31
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate (CID 136989681) is ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1nc[nH]c(=O)c1OC.
What is the InChIKey of ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is VVAMHJJMRJZWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-19-12(17)8-5-4-6-15(8)10-9(18-2)11(16)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,16).
What are the key properties of ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 136989681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).