tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate

C17H29N3O5 — CID 140984746

IUPACtert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C(=O)N1CCN(N2CCC(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C17H29N3O5/c1-17(2,3)25-15(22)13-5-7-19(8-6-13)20-11-9-18(10-12-20)14(21)16(23)24-4/h13H,5-12H2,1-4H3
InChIKeyAJXUEYONNYHTDS-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.27
Rot. Bonds2

About tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate

tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate (PubChem CID 140984746) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate
PubChem CID140984746
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Nametert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C(=O)N1CCN(N2CCC(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C17H29N3O5/c1-17(2,3)25-15(22)13-5-7-19(8-6-13)20-11-9-18(10-12-20)14(21)16(23)24-4/h13H,5-12H2,1-4H3
InChIKeyAJXUEYONNYHTDS-UHFFFAOYSA-N
XLogP0.27
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate (CID 140984746) is tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate is COC(=O)C(=O)N1CCN(N2CCC(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate?
The InChIKey is AJXUEYONNYHTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-17(2,3)25-15(22)13-5-7-19(8-6-13)20-11-9-18(10-12-20)14(21)16(23)24-4/h13H,5-12H2,1-4H3.
What are the key properties of tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate?
tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 140984746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).