2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate

C22H34N2O6 — CID 146823316

IUPAC2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate
SMILESCC(C)OC(O)NC1CCC(C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34N2O6/c1-15(2)29-20(26)23-17-11-12-18(24(13-17)21(27)30-22(3,4)5)19(25)28-14-16-9-7-6-8-10-16/h6-10,15,17-18,20,23,26H,11-14H2,1-5H3
InChIKeySCLUDJOQTFKTGM-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.79
Rot. Bonds7

About 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate (PubChem CID 146823316) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate
PubChem CID146823316
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate
SMILESCC(C)OC(O)NC1CCC(C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34N2O6/c1-15(2)29-20(26)23-17-11-12-18(24(13-17)21(27)30-22(3,4)5)19(25)28-14-16-9-7-6-8-10-16/h6-10,15,17-18,20,23,26H,11-14H2,1-5H3
InChIKeySCLUDJOQTFKTGM-UHFFFAOYSA-N
XLogP2.79
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate (CID 146823316) is 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate is CC(C)OC(O)NC1CCC(C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate?
The InChIKey is SCLUDJOQTFKTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-15(2)29-20(26)23-17-11-12-18(24(13-17)21(27)30-22(3,4)5)19(25)28-14-16-9-7-6-8-10-16/h6-10,15,17-18,20,23,26H,11-14H2,1-5H3.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate has a molecular weight of 422.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 146823316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).