1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate

C19H35N3O6 — CID 59215848

IUPAC1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O6/c1-8-26-15(23)14-13-22(17(25)28-19(5,6)7)12-11-21(14)10-9-20-16(24)27-18(2,3)4/h14H,8-13H2,1-7H3,(H,20,24)
InChIKeyAIUMSOSJFHKDDR-UHFFFAOYSA-N
MW401.50 g/mol
LogP2.00
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate (PubChem CID 59215848) has the molecular formula C19H35N3O6 and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate
PubChem CID59215848
Molecular FormulaC19H35N3O6
Molecular Weight401.50 g/mol
Exact Mass401.25
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O6/c1-8-26-15(23)14-13-22(17(25)28-19(5,6)7)12-11-21(14)10-9-20-16(24)27-18(2,3)4/h14H,8-13H2,1-7H3,(H,20,24)
InChIKeyAIUMSOSJFHKDDR-UHFFFAOYSA-N
XLogP2.00
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate (CID 59215848) is 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1CCNC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate?
The InChIKey is AIUMSOSJFHKDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O6/c1-8-26-15(23)14-13-22(17(25)28-19(5,6)7)12-11-21(14)10-9-20-16(24)27-18(2,3)4/h14H,8-13H2,1-7H3,(H,20,24).
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate has a molecular weight of 401.50 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,3-dicarboxylate is sourced from PubChem (CID 59215848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).