tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate

C13H21NO3 — CID 11053745

IUPACtert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)CCC1CC=O
InChIInChI=1S/C13H21NO3/c1-10-9-14(7-5-11(10)6-8-15)12(16)17-13(2,3)4/h8,11H,1,5-7,9H2,2-4H3
InChIKeyTYPVYVZQBCUBMM-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate

tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 11053745) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate
PubChem CID11053745
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)CCC1CC=O
InChIInChI=1S/C13H21NO3/c1-10-9-14(7-5-11(10)6-8-15)12(16)17-13(2,3)4/h8,11H,1,5-7,9H2,2-4H3
InChIKeyTYPVYVZQBCUBMM-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-methylidenepiperidine-1-carboxylate
CID 11087287
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene
CID 135078914
tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 101497807
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 124567228
tert-butyl 4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 67336373
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate (CID 11053745) is tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate is C=C1CN(C(=O)OC(C)(C)C)CCC1CC=O.
What is the InChIKey of tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is TYPVYVZQBCUBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10-9-14(7-5-11(10)6-8-15)12(16)17-13(2,3)4/h8,11H,1,5-7,9H2,2-4H3.
What are the key properties of tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate?
tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 11053745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).