1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one

C13H21NO2 — CID 134941193

IUPAC1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC[C@H]1C[C@H](C)C[C@H](CO)N1C(=O)C=C
InChIInChI=1S/C13H21NO2/c1-4-6-11-7-10(3)8-12(9-15)14(11)13(16)5-2/h4-5,10-12,15H,1-2,6-9H2,3H3/t10-,11-,12+/m0/s1
InChIKeyRCNRFPNGEPNOBY-SDDRHHMPSA-N
MW223.32 g/mol
LogP1.74
Rot. Bonds4

About 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one

1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 134941193) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one
PubChem CID134941193
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC[C@H]1C[C@H](C)C[C@H](CO)N1C(=O)C=C
InChIInChI=1S/C13H21NO2/c1-4-6-11-7-10(3)8-12(9-15)14(11)13(16)5-2/h4-5,10-12,15H,1-2,6-9H2,3H3/t10-,11-,12+/m0/s1
InChIKeyRCNRFPNGEPNOBY-SDDRHHMPSA-N
XLogP1.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[2-(Hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one
CID 54287581
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one
CID 70402332
N-(7-hydroxy-4-methylnon-8-enyl)-N-methylprop-2-enamide
CID 126538690
methyl (2S,3R,6S)-3-butyl-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate
CID 12177407
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 23655661
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
CID 101432051
1-[2-(Hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one
CID 177023304

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one (CID 134941193) is 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one is C=CC[C@H]1C[C@H](C)C[C@H](CO)N1C(=O)C=C.
What is the InChIKey of 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is RCNRFPNGEPNOBY-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-6-11-7-10(3)8-12(9-15)14(11)13(16)5-2/h4-5,10-12,15H,1-2,6-9H2,3H3/t10-,11-,12+/m0/s1.
What are the key properties of 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one?
1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134941193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).