2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate

C13H23NO4 — CID 18648443

IUPAC2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)CC(C)CCN1
InChIInChI=1S/C13H23NO4/c1-9-6-7-14-13(8-9,10(15)17-5)11(16)18-12(2,3)4/h9,14H,6-8H2,1-5H3/t9?,13-/m1/s1
InChIKeyXZTWZDBCZAXTHV-WCRCJTMVSA-N
MW257.33 g/mol
LogP1.26
Rot. Bonds2

About 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate

2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate (PubChem CID 18648443) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate
PubChem CID18648443
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)CC(C)CCN1
InChIInChI=1S/C13H23NO4/c1-9-6-7-14-13(8-9,10(15)17-5)11(16)18-12(2,3)4/h9,14H,6-8H2,1-5H3/t9?,13-/m1/s1
InChIKeyXZTWZDBCZAXTHV-WCRCJTMVSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid
CID 123909575
tert-butyl (1S,2S,5R)-1-amino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 125426263
dimethyl (2R,3R)-2-methylpyrrolidine-2,3-dicarboxylate
CID 102306290
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
tert-butyl (1R,3R,4R)-1-amino-3,4-dimethylcyclohexane-1-carboxylate
CID 125426362
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224
tert-butyl N-[(2,2-dimethylpiperidin-4-yl)methyl]carbamate
CID 84801666
methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 124634842
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate
CID 58784476
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710

Frequently Asked Questions

What is the IUPAC name of 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate?
The IUPAC name of 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate (CID 18648443) is 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate.
What is the SMILES notation for 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate?
The canonical SMILES for 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate is COC(=O)[C@@]1(C(=O)OC(C)(C)C)CC(C)CCN1.
What is the InChIKey of 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate?
The InChIKey is XZTWZDBCZAXTHV-WCRCJTMVSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-6-7-14-13(8-9,10(15)17-5)11(16)18-12(2,3)4/h9,14H,6-8H2,1-5H3/t9?,13-/m1/s1.
What are the key properties of 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate?
2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate is sourced from PubChem (CID 18648443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).