ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate

C17H23N3O6S — CID 135780491

IUPACethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc(CC(=O)OC)cc(=O)[nH]2)C1
InChIInChI=1S/C17H23N3O6S/c1-3-26-16(24)11-5-4-6-20(9-11)14(22)10-27-17-18-12(7-13(21)19-17)8-15(23)25-2/h7,11H,3-6,8-10H2,1-2H3,(H,18,19,21)/t11-/m1/s1
InChIKeyXZCDPDCIAIMFHY-LLVKDONJSA-N
MW397.45 g/mol
LogP0.38
Rot. Bonds7

About ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 135780491) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
PubChem CID135780491
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Nameethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc(CC(=O)OC)cc(=O)[nH]2)C1
InChIInChI=1S/C17H23N3O6S/c1-3-26-16(24)11-5-4-6-20(9-11)14(22)10-27-17-18-12(7-13(21)19-17)8-15(23)25-2/h7,11H,3-6,8-10H2,1-2H3,(H,18,19,21)/t11-/m1/s1
InChIKeyXZCDPDCIAIMFHY-LLVKDONJSA-N
XLogP0.38
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate (CID 135780491) is ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc(CC(=O)OC)cc(=O)[nH]2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The InChIKey is XZCDPDCIAIMFHY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-3-26-16(24)11-5-4-6-20(9-11)14(22)10-27-17-18-12(7-13(21)19-17)8-15(23)25-2/h7,11H,3-6,8-10H2,1-2H3,(H,18,19,21)/t11-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 135780491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).