ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate

C15H27NO3 — CID 113418116

IUPACethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN1CCC(C(C)C)C1
InChIInChI=1S/C15H27NO3/c1-6-19-14(18)15(4,5)13(17)10-16-8-7-12(9-16)11(2)3/h11-12H,6-10H2,1-5H3
InChIKeyJMPLSEVKMHLLLX-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.12
Rot. Bonds6

About ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate

ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate (PubChem CID 113418116) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate
PubChem CID113418116
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN1CCC(C(C)C)C1
InChIInChI=1S/C15H27NO3/c1-6-19-14(18)15(4,5)13(17)10-16-8-7-12(9-16)11(2)3/h11-12H,6-10H2,1-5H3
InChIKeyJMPLSEVKMHLLLX-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate
CID 113369745
1-cyclopentyl-2-(3-propan-2-ylpyrrolidin-1-yl)ethanone
CID 104751088
ethyl 2-hydroxy-2-(4-propan-2-ylcyclohexyl)propanoate
CID 79299326
ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
CID 80548987
ethyl 2-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]acetate
CID 112697824
methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate
CID 103976271
ethyl 2-(methylamino)-3-(4-propan-2-ylpiperidin-1-yl)propanoate
CID 103502066
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
ethyl 2-(propan-2-ylamino)-3-(4-propan-2-ylpiperidin-1-yl)propanoate
CID 103501963
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679
1-ethoxy-3-(3-propan-2-ylpyrrolidin-1-yl)propan-2-ol
CID 115688731
ethyl 2-amino-2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
CID 79175280

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate (CID 113418116) is ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate is CCOC(=O)C(C)(C)C(=O)CN1CCC(C(C)C)C1.
What is the InChIKey of ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate?
The InChIKey is JMPLSEVKMHLLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-6-19-14(18)15(4,5)13(17)10-16-8-7-12(9-16)11(2)3/h11-12H,6-10H2,1-5H3.
What are the key properties of ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate?
ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate has a molecular weight of 269.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate is sourced from PubChem (CID 113418116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).