tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate

C29H52N2O10 — CID 159225828

IUPACtert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C1CCNCC1
InChIInChI=1S/C12H21NO3.C10H18O5.C7H13NO2/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-7(9)6-2-4-8-5-3-6/h10H,5-8H2,1-4H3;1-6H3;6,8H,2-5H2,1H3
InChIKeyKSGUIDVMLMHYCH-UHFFFAOYSA-N
MW588.74 g/mol
LogP5.25
Rot. Bonds2

About tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate

tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate (PubChem CID 159225828) has the molecular formula C29H52N2O10 and a molecular weight of 588.74 g/mol. Its IUPAC name is tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate
PubChem CID159225828
Molecular FormulaC29H52N2O10
Molecular Weight588.74 g/mol
Exact Mass588.36
IUPAC Nametert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C1CCNCC1
InChIInChI=1S/C12H21NO3.C10H18O5.C7H13NO2/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-7(9)6-2-4-8-5-3-6/h10H,5-8H2,1-4H3;1-6H3;6,8H,2-5H2,1H3
InChIKeyKSGUIDVMLMHYCH-UHFFFAOYSA-N
XLogP5.25
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-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-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
methyl piperidine-4-carboxylate;hydrochloride
CID 18783829
methyl 1-(2-methyl-2-piperazin-1-ylpropanoyl)piperidine-4-carboxylate
CID 80547378
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313
1-O-tert-butyl 4-O-methyl 2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
CID 53404805
1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
CID 124634113
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol
CID 157420851
methyl 1-(3-piperidin-4-ylpropanoyl)piperidine-4-carboxylate
CID 62212418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate (CID 159225828) is tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate is CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C1CCNCC1.
What is the InChIKey of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate?
The InChIKey is KSGUIDVMLMHYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.C10H18O5.C7H13NO2/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-7(9)6-2-4-8-5-3-6/h10H,5-8H2,1-4H3;1-6H3;6,8H,2-5H2,1H3.
What are the key properties of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate?
tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate has a molecular weight of 588.74 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate is sourced from PubChem (CID 159225828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).