1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone

C11H19NO — CID 89318124

IUPAC1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone
SMILESC=CC[C@]1(C)CCCN(C(C)=O)C1
InChIInChI=1S/C11H19NO/c1-4-6-11(3)7-5-8-12(9-11)10(2)13/h4H,1,5-9H2,2-3H3/t11-/m1/s1
InChIKeyVVMMVLQHBBMHLZ-LLVKDONJSA-N
MW181.28 g/mol
LogP2.21
Rot. Bonds2

About 1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone

1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone (PubChem CID 89318124) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone
PubChem CID89318124
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone
SMILESC=CC[C@]1(C)CCCN(C(C)=O)C1
InChIInChI=1S/C11H19NO/c1-4-6-11(3)7-5-8-12(9-11)10(2)13/h4H,1,5-9H2,2-3H3/t11-/m1/s1
InChIKeyVVMMVLQHBBMHLZ-LLVKDONJSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone (CID 89318124) is 1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone is C=CC[C@]1(C)CCCN(C(C)=O)C1.
What is the InChIKey of 1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone?
The InChIKey is VVMMVLQHBBMHLZ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-6-11(3)7-5-8-12(9-11)10(2)13/h4H,1,5-9H2,2-3H3/t11-/m1/s1.
What are the key properties of 1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone?
1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone 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-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone is sourced from PubChem (CID 89318124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).