[(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate

C12H22N2O4 — CID 87222462

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate
SMILESCN1CCC(C(=O)ONC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)17-11(16)13-18-10(15)9-5-7-14(4)8-6-9/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyMGHAHQWUUYGTJI-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.31
Rot. Bonds1

About [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate

[(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate (PubChem CID 87222462) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate
PubChem CID87222462
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate
SMILESCN1CCC(C(=O)ONC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)17-11(16)13-18-10(15)9-5-7-14(4)8-6-9/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyMGHAHQWUUYGTJI-UHFFFAOYSA-N
XLogP1.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate (CID 87222462) is [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate is CN1CCC(C(=O)ONC(=O)OC(C)(C)C)CC1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate?
The InChIKey is MGHAHQWUUYGTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)17-11(16)13-18-10(15)9-5-7-14(4)8-6-9/h9H,5-8H2,1-4H3,(H,13,16).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate?
[(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 87222462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).