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

C13H23NO4 — CID 86307189

IUPAC1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-8-6-7-13(4,9-14)10(15)17-5/h6-9H2,1-5H3/t13-/m0/s1
InChIKeyQCXGMLPZKNFRRV-ZDUSSCGKSA-N
MW257.33 g/mol
LogP2.20
Rot. Bonds1

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

1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate (PubChem CID 86307189) 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 (3S)-3-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
PubChem CID86307189
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-8-6-7-13(4,9-14)10(15)17-5/h6-9H2,1-5H3/t13-/m0/s1
InChIKeyQCXGMLPZKNFRRV-ZDUSSCGKSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-Butyl 3-methyl 4-oxopiperidine-1,3-dicarboxylate
CID 11276893
1-Tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
CID 357727
1-((Tert-butoxy)carbonyl)piperidine-3-carboxylic acid
CID 2735647
1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate
CID 643516
1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate
CID 6420876
(3S)-1-((tert-butoxy)carbonyl)piperidine-3-carboxylic acid
CID 6951168
3-((Tert-butoxy)carbonyl)-3-azabicyclo(3.1.1)heptane-1-carboxylic acid
CID 25324128
Ethyl (S)-N-Boc-piperidine-3-carboxylate
CID 1514445
Ethyl 1-((1,1-dimethylethoxy)carbonyl)-4-piperidineacetate
CID 9993342
rel-1-(1,1-Dimethylethyl) 3-methyl (3R,5S)-1,3,5-piperidinetricarboxylate
CID 11358159
1-((Tert-butoxy)carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 18619761
1-((Tert-butoxy)carbonyl)-5-(methoxycarbonyl)piperidine-3-carboxylic acid
CID 23291151

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate (CID 86307189) is 1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate is COC(=O)[C@@]1(C)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate?
The InChIKey is QCXGMLPZKNFRRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-8-6-7-13(4,9-14)10(15)17-5/h6-9H2,1-5H3/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.20, 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 (3S)-3-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 86307189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).