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

C11H20N2O — CID 154991904

IUPAC1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](N(C)C)CC[C@@H]1C
InChIInChI=1S/C11H20N2O/c1-5-11(14)13-8-10(12(3)4)7-6-9(13)2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeySFOJIGBENSCLCP-UWVGGRQHSA-N
MW196.29 g/mol
LogP1.11
Rot. Bonds2

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

1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 154991904) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID154991904
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](N(C)C)CC[C@@H]1C
InChIInChI=1S/C11H20N2O/c1-5-11(14)13-8-10(12(3)4)7-6-9(13)2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeySFOJIGBENSCLCP-UWVGGRQHSA-N
XLogP1.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 154991904) is 1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](N(C)C)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is SFOJIGBENSCLCP-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-11(14)13-8-10(12(3)4)7-6-9(13)2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154991904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).