1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

C10H17NO3 — CID 139015441

IUPAC1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](CO)CCC[C@@H]1CO
InChIInChI=1S/C10H17NO3/c1-2-10(14)11-8(6-12)4-3-5-9(11)7-13/h2,8-9,12-13H,1,3-7H2/t8-,9+
InChIKeyMWHKKJKPHIPRJG-DTORHVGOSA-N
MW199.25 g/mol
LogP-0.09
Rot. Bonds3

About 1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 139015441) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID139015441
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](CO)CCC[C@@H]1CO
InChIInChI=1S/C10H17NO3/c1-2-10(14)11-8(6-12)4-3-5-9(11)7-13/h2,8-9,12-13H,1,3-7H2/t8-,9+
InChIKeyMWHKKJKPHIPRJG-DTORHVGOSA-N
XLogP-0.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 139015441) is 1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](CO)CCC[C@@H]1CO.
What is the InChIKey of 1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MWHKKJKPHIPRJG-DTORHVGOSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-10(14)11-8(6-12)4-3-5-9(11)7-13/h2,8-9,12-13H,1,3-7H2/t8-,9+.
What are the key properties of 1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 199.25 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-bis(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139015441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).