ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate

C12H20N2O3 — CID 59403066

IUPACethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](N2CCC(=O)CC2)C1
InChIInChI=1S/C12H20N2O3/c1-2-17-12(16)14-6-3-10(9-14)13-7-4-11(15)5-8-13/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyZMQJHMIGMIOQAH-JTQLQIEISA-N
MW240.30 g/mol
LogP0.88
Rot. Bonds2

About ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate

ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 59403066) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
PubChem CID59403066
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](N2CCC(=O)CC2)C1
InChIInChI=1S/C12H20N2O3/c1-2-17-12(16)14-6-3-10(9-14)13-7-4-11(15)5-8-13/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyZMQJHMIGMIOQAH-JTQLQIEISA-N
XLogP0.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate (CID 59403066) is ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](N2CCC(=O)CC2)C1.
What is the InChIKey of ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is ZMQJHMIGMIOQAH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-17-12(16)14-6-3-10(9-14)13-7-4-11(15)5-8-13/h10H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate?
ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59403066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).