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

C13H23NO4 — CID 90404337

IUPAC1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCCN(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C13H23NO4/c1-9-10(11(15)17-5)7-6-8-14(9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyUMUJDMACQDCTNC-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.19
Rot. Bonds1

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

1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate (PubChem CID 90404337) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate
PubChem CID90404337
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCCN(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C13H23NO4/c1-9-10(11(15)17-5)7-6-8-14(9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyUMUJDMACQDCTNC-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate
CID 155109216
tert-butyl (2R,3R)-3-amino-2-methylpiperidine-1-carboxylate;hydrochloride
CID 166638368
1-O-tert-butyl 2-O-methyl 3-propan-2-ylpiperidine-1,2-dicarboxylate
CID 146675677
tert-butyl 2-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 104955716
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
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
1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
CID 139572753
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate (CID 90404337) is 1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate is COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate?
The InChIKey is UMUJDMACQDCTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-10(11(15)17-5)7-6-8-14(9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 90404337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).