1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate

C14H23NO6 — CID 174297220

IUPAC1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)OC
InChIInChI=1S/C14H23NO6/c1-14(2,3)21-13(18)15-8-6-7-9(11(16)19-4)10(15)12(17)20-5/h9-10H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyZSHOHZKOLBWTAI-VHSXEESVSA-N
MW301.34 g/mol
LogP1.35
Rot. Bonds2

About 1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate

1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate (PubChem CID 174297220) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
PubChem CID174297220
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)OC
InChIInChI=1S/C14H23NO6/c1-14(2,3)21-13(18)15-8-6-7-9(11(16)19-4)10(15)12(17)20-5/h9-10H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyZSHOHZKOLBWTAI-VHSXEESVSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate
CID 90404337
1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
CID 139572753
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
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
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate
CID 171364155

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate (CID 174297220) is 1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate is COC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate?
The InChIKey is ZSHOHZKOLBWTAI-VHSXEESVSA-N. The full InChI is InChI=1S/C14H23NO6/c1-14(2,3)21-13(18)15-8-6-7-9(11(16)19-4)10(15)12(17)20-5/h9-10H,6-8H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate?
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.35, 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,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate is sourced from PubChem (CID 174297220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).