1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate

C13H23NO4 — CID 70308057

IUPAC1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C13H23NO4/c1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyCUBAIJGHSDICOZ-RGURZIINSA-N
MW257.33 g/mol
LogP2.05
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate (PubChem CID 70308057) 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 (4S)-4-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate
PubChem CID70308057
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C13H23NO4/c1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyCUBAIJGHSDICOZ-RGURZIINSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate (CID 70308057) is 1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC[C@@H]1C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate?
The InChIKey is CUBAIJGHSDICOZ-RGURZIINSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.05, 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 (4S)-4-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 70308057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).