(3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one

C14H21NO — CID 46854022

IUPAC(3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one
SMILESC=CC[C@H]1C(=O)N(C)C=C[C@@H]1C(C)(C)C=C
InChIInChI=1S/C14H21NO/c1-6-8-11-12(14(3,4)7-2)9-10-15(5)13(11)16/h6-7,9-12H,1-2,8H2,3-5H3/t11-,12+/m1/s1
InChIKeyDXCZTFCFJQVWGR-NEPJUHHUSA-N
MW219.33 g/mol
LogP2.99
Rot. Bonds4

About (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one

(3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one (PubChem CID 46854022) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one
PubChem CID46854022
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one
SMILESC=CC[C@H]1C(=O)N(C)C=C[C@@H]1C(C)(C)C=C
InChIInChI=1S/C14H21NO/c1-6-8-11-12(14(3,4)7-2)9-10-15(5)13(11)16/h6-7,9-12H,1-2,8H2,3-5H3/t11-,12+/m1/s1
InChIKeyDXCZTFCFJQVWGR-NEPJUHHUSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-3,4-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
CID 121450303
(4aS,8aR)-2,5,5-trimethyl-8,8a-dihydro-4aH-isoquinolin-1-one
CID 46854023
(3R,4S)-1-(3-oxobutyl)-3,4-bis(prop-2-enyl)-3,4-dihydropyridin-2-one
CID 135015529
1-(4-tert-butyl-3,4-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
CID 157713895
1,4,4-trimethyl-3,5-dihydro-1H-azepin-2-one
CID 12352787
8-Methyl-8-azaspiro[4.5]dec-9-en-7-one
CID 53815510
(2R)-N,N-dimethyl-2-(2-methylpropyl)pent-4-enamide
CID 54207178
1,4-Ditert-butyl-3,4-dihydropyridin-2-one
CID 58772492
1,3-Ditert-butyl-3,4-dihydropyridin-2-one
CID 59066315
4,4-Ditert-butyl-1,3-dihydropyridin-2-one
CID 59555072
3,3-Ditert-butyl-1,4-dihydropyridin-2-one
CID 59555261
1,5-dimethyl-4,5-dihydro-3H-azepin-2-one
CID 59801865

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one?
The IUPAC name of (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one (CID 46854022) is (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one?
The canonical SMILES for (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one is C=CC[C@H]1C(=O)N(C)C=C[C@@H]1C(C)(C)C=C.
What is the InChIKey of (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one?
The InChIKey is DXCZTFCFJQVWGR-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21NO/c1-6-8-11-12(14(3,4)7-2)9-10-15(5)13(11)16/h6-7,9-12H,1-2,8H2,3-5H3/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one?
(3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-methyl-4-(2-methylbut-3-en-2-yl)-3-prop-2-enyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 46854022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).