1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one

C11H19NO — CID 138539008

IUPAC1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC)CC[C@@H]1C
InChIInChI=1S/C11H19NO/c1-4-10-7-6-9(3)12(8-10)11(13)5-2/h5,9-10H,2,4,6-8H2,1,3H3/t9-,10?/m0/s1
InChIKeyWMVXUTXLTBVVMC-RGURZIINSA-N
MW181.28 g/mol
LogP2.21
Rot. Bonds2

About 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 138539008) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID138539008
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC)CC[C@@H]1C
InChIInChI=1S/C11H19NO/c1-4-10-7-6-9(3)12(8-10)11(13)5-2/h5,9-10H,2,4,6-8H2,1,3H3/t9-,10?/m0/s1
InChIKeyWMVXUTXLTBVVMC-RGURZIINSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 138539008) is 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CC)CC[C@@H]1C.
What is the InChIKey of 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is WMVXUTXLTBVVMC-RGURZIINSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-10-7-6-9(3)12(8-10)11(13)5-2/h5,9-10H,2,4,6-8H2,1,3H3/t9-,10?/m0/s1.
What are the key properties of 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138539008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).