ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate

C16H22N2O4 — CID 129395390

IUPACethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate
SMILESCCOC(=O)CC[C@]1(c2ccc(OC)nc2)CCC(=O)NC1
InChIInChI=1S/C16H22N2O4/c1-3-22-15(20)7-9-16(8-6-13(19)18-11-16)12-4-5-14(21-2)17-10-12/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,19)/t16-/m1/s1
InChIKeyJCTSLTFLEXUNEY-MRXNPFEDSA-N
MW306.36 g/mol
LogP1.58
Rot. Bonds6

About ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate

ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate (PubChem CID 129395390) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate
PubChem CID129395390
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate
SMILESCCOC(=O)CC[C@]1(c2ccc(OC)nc2)CCC(=O)NC1
InChIInChI=1S/C16H22N2O4/c1-3-22-15(20)7-9-16(8-6-13(19)18-11-16)12-4-5-14(21-2)17-10-12/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,19)/t16-/m1/s1
InChIKeyJCTSLTFLEXUNEY-MRXNPFEDSA-N
XLogP1.58
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate (CID 129395390) is ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate is CCOC(=O)CC[C@]1(c2ccc(OC)nc2)CCC(=O)NC1.
What is the InChIKey of ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate?
The InChIKey is JCTSLTFLEXUNEY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-22-15(20)7-9-16(8-6-13(19)18-11-16)12-4-5-14(21-2)17-10-12/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,19)/t16-/m1/s1.
What are the key properties of ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate?
ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate has a molecular weight of 306.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-3-(6-methoxy-3-pyridinyl)-6-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 129395390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).