1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate

C14H23NO6 — CID 139572753

IUPAC1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(OC(C)=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-9(16)20-10-7-6-8-15(11(10)12(17)19-5)13(18)21-14(2,3)4/h10-11H,6-8H2,1-5H3
InChIKeyZNOIDOXSDMOZBK-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.49
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate (PubChem CID 139572753) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
PubChem CID139572753
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(OC(C)=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-9(16)20-10-7-6-8-15(11(10)12(17)19-5)13(18)21-14(2,3)4/h10-11H,6-8H2,1-5H3
InChIKeyZNOIDOXSDMOZBK-UHFFFAOYSA-N
XLogP1.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate 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

1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
1-O-tert-butyl 2-O-methyl 3-propan-2-ylpiperidine-1,2-dicarboxylate
CID 146675677
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate
CID 90404337
tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 99936576
3-[(2S,3S)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 11845237
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate (CID 139572753) is 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate is COC(=O)C1C(OC(C)=O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate?
The InChIKey is ZNOIDOXSDMOZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-9(16)20-10-7-6-8-15(11(10)12(17)19-5)13(18)21-14(2,3)4/h10-11H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 139572753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).