ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate

C12H21NO3 — CID 60723053

IUPACethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(C)CC1
InChIInChI=1S/C12H21NO3/c1-3-16-12(15)8-11(14)9-13-6-4-10(2)5-7-13/h10H,3-9H2,1-2H3
InChIKeyCCSPLMURZGEIBJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.24
Rot. Bonds5

About ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate

ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate (PubChem CID 60723053) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
PubChem CID60723053
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(C)CC1
InChIInChI=1S/C12H21NO3/c1-3-16-12(15)8-11(14)9-13-6-4-10(2)5-7-13/h10H,3-9H2,1-2H3
InChIKeyCCSPLMURZGEIBJ-UHFFFAOYSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.24
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-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate
CID 102736665
ethyl 4-(4-ethyl-3-methylpiperazin-1-yl)-3-oxobutanoate
CID 63897380
ethyl 2-(4-propylpiperidin-1-yl)acetate
CID 54019773
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate
CID 63898307
ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate
CID 114501322
4-amino-1-(4-methylpiperidin-1-yl)butan-2-one;hydrochloride
CID 83967303
ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate
CID 150642644
ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate
CID 90542992
ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate
CID 107405359
2-(4-methylpiperidin-1-yl)acetic acid
CID 3153128
ethyl 2-(4-cyclohexylpiperidin-1-yl)acetate
CID 142887081
ethane;ethyl 2-(4-methoxypiperidin-1-yl)acetate
CID 176667443

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate (CID 60723053) is ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCC(C)CC1.
What is the InChIKey of ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate?
The InChIKey is CCSPLMURZGEIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-16-12(15)8-11(14)9-13-6-4-10(2)5-7-13/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate?
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate has a molecular weight of 227.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 60723053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).