ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate

C12H17N3O6S — CID 7253854

IUPACethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C12H17N3O6S/c1-2-21-11(17)8-3-5-15(6-4-8)22(19,20)9-7-13-12(18)14-10(9)16/h7-8H,2-6H2,1H3,(H2,13,14,16,18)
InChIKeyLTKCCKTUGXAISH-UHFFFAOYSA-N
MW331.35 g/mol
LogP-0.97
Rot. Bonds4

About ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate

ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 7253854) has the molecular formula C12H17N3O6S and a molecular weight of 331.35 g/mol. Its IUPAC name is ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID7253854
Molecular FormulaC12H17N3O6S
Molecular Weight331.35 g/mol
Exact Mass331.08
IUPAC Nameethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C12H17N3O6S/c1-2-21-11(17)8-3-5-15(6-4-8)22(19,20)9-7-13-12(18)14-10(9)16/h7-8H,2-6H2,1H3,(H2,13,14,16,18)
InChIKeyLTKCCKTUGXAISH-UHFFFAOYSA-N
XLogP-0.97
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate (CID 7253854) is ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1.
What is the InChIKey of ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is LTKCCKTUGXAISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6S/c1-2-21-11(17)8-3-5-15(6-4-8)22(19,20)9-7-13-12(18)14-10(9)16/h7-8H,2-6H2,1H3,(H2,13,14,16,18).
What are the key properties of ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate?
ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 331.35 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 7253854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).