1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one

C9H16N2O — CID 144855598

IUPAC1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@](C)(N)C1
InChIInChI=1S/C9H16N2O/c1-3-8(12)11-6-4-5-9(2,10)7-11/h3H,1,4-7,10H2,2H3/t9-/m0/s1
InChIKeyCCFRDNLXROXFIX-VIFPVBQESA-N
MW168.24 g/mol
LogP0.51
Rot. Bonds1

About 1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 144855598) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID144855598
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@](C)(N)C1
InChIInChI=1S/C9H16N2O/c1-3-8(12)11-6-4-5-9(2,10)7-11/h3H,1,4-7,10H2,2H3/t9-/m0/s1
InChIKeyCCFRDNLXROXFIX-VIFPVBQESA-N
XLogP0.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
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-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one (CID 144855598) is 1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@](C)(N)C1.
What is the InChIKey of 1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is CCFRDNLXROXFIX-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-8(12)11-6-4-5-9(2,10)7-11/h3H,1,4-7,10H2,2H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 144855598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).