ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate

C11H19NO3 — CID 131843994

IUPACethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCNC(=O)[C@@H]1CC
InChIInChI=1S/C11H19NO3/c1-3-9-8(5-6-12-11(9)14)7-10(13)15-4-2/h8-9H,3-7H2,1-2H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyDQOBTPBMNAGKER-DTWKUNHWSA-N
MW213.28 g/mol
LogP1.10
Rot. Bonds4

About ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate

ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate (PubChem CID 131843994) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate
PubChem CID131843994
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCNC(=O)[C@@H]1CC
InChIInChI=1S/C11H19NO3/c1-3-9-8(5-6-12-11(9)14)7-10(13)15-4-2/h8-9H,3-7H2,1-2H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyDQOBTPBMNAGKER-DTWKUNHWSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate (CID 131843994) is ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCNC(=O)[C@@H]1CC.
What is the InChIKey of ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate?
The InChIKey is DQOBTPBMNAGKER-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-9-8(5-6-12-11(9)14)7-10(13)15-4-2/h8-9H,3-7H2,1-2H3,(H,12,14)/t8-,9+/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate?
ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate has a molecular weight of 213.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate is sourced from PubChem (CID 131843994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).