(3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one

C16H25NO2 — CID 135015530

IUPAC(3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one
SMILESC=CC[C@H]1C=CN(CCC(C)(C)O)C(=O)[C@@H]1CC=C
InChIInChI=1S/C16H25NO2/c1-5-7-13-9-11-17(12-10-16(3,4)19)15(18)14(13)8-6-2/h5-6,9,11,13-14,19H,1-2,7-8,10,12H2,3-4H3/t13-,14+/m0/s1
InChIKeyZHZCEDADHLWELV-UONOGXRCSA-N
MW263.38 g/mol
LogP2.89
Rot. Bonds7

About (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one

(3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one (PubChem CID 135015530) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one
PubChem CID135015530
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one
SMILESC=CC[C@H]1C=CN(CCC(C)(C)O)C(=O)[C@@H]1CC=C
InChIInChI=1S/C16H25NO2/c1-5-7-13-9-11-17(12-10-16(3,4)19)15(18)14(13)8-6-2/h5-6,9,11,13-14,19H,1-2,7-8,10,12H2,3-4H3/t13-,14+/m0/s1
InChIKeyZHZCEDADHLWELV-UONOGXRCSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-(3-oxobutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one
CID 135015529
(4aS,8aR)-2-(3-hydroxy-3-methylbutyl)-4a,5,8,8a-tetrahydroisoquinolin-1-one
CID 135040518

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one?
The IUPAC name of (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one (CID 135015530) is (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one is C=CC[C@H]1C=CN(CCC(C)(C)O)C(=O)[C@@H]1CC=C.
What is the InChIKey of (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one?
The InChIKey is ZHZCEDADHLWELV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-7-13-9-11-17(12-10-16(3,4)19)15(18)14(13)8-6-2/h5-6,9,11,13-14,19H,1-2,7-8,10,12H2,3-4H3/t13-,14+/m0/s1.
What are the key properties of (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one?
(3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one has a molecular weight of 263.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-hydroxy-3-methylbutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 135015530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).