3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid

C16H23NO5 — CID 57316223

IUPAC3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid
SMILESC=CCOC(=O)N1CC=C(C(=O)C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C16H23NO5/c1-5-10-22-15(21)17-8-6-11(7-9-17)13(18)12(14(19)20)16(2,3)4/h5-6,12H,1,7-10H2,2-4H3,(H,19,20)
InChIKeyQUBIVKPKAVKMGD-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.26
Rot. Bonds5

About 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid

3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid (PubChem CID 57316223) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid
PubChem CID57316223
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid
SMILESC=CCOC(=O)N1CC=C(C(=O)C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C16H23NO5/c1-5-10-22-15(21)17-8-6-11(7-9-17)13(18)12(14(19)20)16(2,3)4/h5-6,12H,1,7-10H2,2-4H3,(H,19,20)
InChIKeyQUBIVKPKAVKMGD-UHFFFAOYSA-N
XLogP2.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176960356
1-methoxycarbonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 70614874
prop-2-enyl 4-[2-[(2R,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 173353971
prop-2-enyl 3-oxopyrrolidine-1-carboxylate
CID 15117217
prop-2-enyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15117215
ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
CID 114382905
ethyl 4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 13067814
tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 88903546
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
prop-2-enyl 4-(1-hydroxyethyl)piperazine-1-carboxylate
CID 70468827
ethyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12582758
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid (CID 57316223) is 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid is C=CCOC(=O)N1CC=C(C(=O)C(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid?
The InChIKey is QUBIVKPKAVKMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-10-22-15(21)17-8-6-11(7-9-17)13(18)12(14(19)20)16(2,3)4/h5-6,12H,1,7-10H2,2-4H3,(H,19,20).
What are the key properties of 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid?
3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridine-4-carbonyl)butanoic acid is sourced from PubChem (CID 57316223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).