ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H23N3O3 — CID 8542025

IUPACethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)NC1
InChIInChI=1S/C14H23N3O3/c1-3-20-13(18)11-7-15-14(19)16-12(11)9-17-6-4-5-10(2)8-17/h10H,3-9H2,1-2H3,(H2,15,16,19)/t10-/m0/s1
InChIKeyUNPNOLNYANUVGB-JTQLQIEISA-N
MW281.36 g/mol
LogP0.85
Rot. Bonds4

About ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8542025) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8542025
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)NC1
InChIInChI=1S/C14H23N3O3/c1-3-20-13(18)11-7-15-14(19)16-12(11)9-17-6-4-5-10(2)8-17/h10H,3-9H2,1-2H3,(H2,15,16,19)/t10-/m0/s1
InChIKeyUNPNOLNYANUVGB-JTQLQIEISA-N
XLogP0.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8542025) is ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UNPNOLNYANUVGB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-20-13(18)11-7-15-14(19)16-12(11)9-17-6-4-5-10(2)8-17/h10H,3-9H2,1-2H3,(H2,15,16,19)/t10-/m0/s1.
What are the key properties of ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8542025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).