1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

C13H20N2O2 — CID 154950970

IUPAC1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C13H20N2O2/c1-2-12(16)15-9-5-6-11(10-15)13(17)14-7-3-4-8-14/h2,11H,1,3-10H2/t11-/m0/s1
InChIKeyZVWGVCJEJSWRBK-NSHDSACASA-N
MW236.31 g/mol
LogP1.03
Rot. Bonds2

About 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 154950970) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID154950970
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C13H20N2O2/c1-2-12(16)15-9-5-6-11(10-15)13(17)14-7-3-4-8-14/h2,11H,1,3-10H2/t11-/m0/s1
InChIKeyZVWGVCJEJSWRBK-NSHDSACASA-N
XLogP1.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.03
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-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 154950970) is 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](C(=O)N2CCCC2)C1.
What is the InChIKey of 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZVWGVCJEJSWRBK-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-12(16)15-9-5-6-11(10-15)13(17)14-7-3-4-8-14/h2,11H,1,3-10H2/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154950970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).