2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate

C17H30N2O6 — CID 70288891

IUPAC2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C17H30N2O6/c1-15(2,3)24-13(21)17(12(20)23-7)10-11(8-9-18-17)19-14(22)25-16(4,5)6/h11,18H,8-10H2,1-7H3,(H,19,22)/t11-,17-/m1/s1
InChIKeyNZJKZIUZCHYQTB-PIGZYNQJSA-N
MW358.44 g/mol
LogP1.52
Rot. Bonds3

About 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate

2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate (PubChem CID 70288891) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate
PubChem CID70288891
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C17H30N2O6/c1-15(2,3)24-13(21)17(12(20)23-7)10-11(8-9-18-17)19-14(22)25-16(4,5)6/h11,18H,8-10H2,1-7H3,(H,19,22)/t11-,17-/m1/s1
InChIKeyNZJKZIUZCHYQTB-PIGZYNQJSA-N
XLogP1.52
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate?
The IUPAC name of 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate (CID 70288891) is 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate.
What is the SMILES notation for 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate?
The canonical SMILES for 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate is COC(=O)[C@@]1(C(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)CCN1.
What is the InChIKey of 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate?
The InChIKey is NZJKZIUZCHYQTB-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-15(2,3)24-13(21)17(12(20)23-7)10-11(8-9-18-17)19-14(22)25-16(4,5)6/h11,18H,8-10H2,1-7H3,(H,19,22)/t11-,17-/m1/s1.
What are the key properties of 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate?
2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate is sourced from PubChem (CID 70288891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).