ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate

C15H25NO3 — CID 114382905

IUPACethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)N1CC=C(C)CC1)C(C)(C)C
InChIInChI=1S/C15H25NO3/c1-6-19-14(18)12(15(3,4)5)13(17)16-9-7-11(2)8-10-16/h7,12H,6,8-10H2,1-5H3
InChIKeyDMPOUYLVIPANOJ-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.39
Rot. Bonds3

About ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate

ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate (PubChem CID 114382905) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
PubChem CID114382905
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nameethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)N1CC=C(C)CC1)C(C)(C)C
InChIInChI=1S/C15H25NO3/c1-6-19-14(18)12(15(3,4)5)13(17)16-9-7-11(2)8-10-16/h7,12H,6,8-10H2,1-5H3
InChIKeyDMPOUYLVIPANOJ-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537599
ethyl 2-(azocane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537712
ethyl 2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]acetate
CID 115766428
2-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 114411830
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 107146692
2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409422
2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114408480
(2R)-2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 104921234
2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409539
(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 93494250
3-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409499
ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116537808

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate (CID 114382905) is ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate is CCOC(=O)C(C(=O)N1CC=C(C)CC1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate?
The InChIKey is DMPOUYLVIPANOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-6-19-14(18)12(15(3,4)5)13(17)16-9-7-11(2)8-10-16/h7,12H,6,8-10H2,1-5H3.
What are the key properties of ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate?
ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate has a molecular weight of 267.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate is sourced from PubChem (CID 114382905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).