tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate

C17H31N3O4 — CID 123734820

IUPACtert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1CC(=O)NCC1CCOCC1
InChIInChI=1S/C17H31N3O4/c1-17(2,3)24-16(22)20-7-6-18-12-14(20)10-15(21)19-11-13-4-8-23-9-5-13/h13-14,18H,4-12H2,1-3H3,(H,19,21)
InChIKeyUPPJIKJFSGUYEV-UHFFFAOYSA-N
MW341.45 g/mol
LogP1.13
Rot. Bonds4

About tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 123734820) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID123734820
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nametert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1CC(=O)NCC1CCOCC1
InChIInChI=1S/C17H31N3O4/c1-17(2,3)24-16(22)20-7-6-18-12-14(20)10-15(21)19-11-13-4-8-23-9-5-13/h13-14,18H,4-12H2,1-3H3,(H,19,21)
InChIKeyUPPJIKJFSGUYEV-UHFFFAOYSA-N
XLogP1.13
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate (CID 123734820) is tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1CC(=O)NCC1CCOCC1.
What is the InChIKey of tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is UPPJIKJFSGUYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-17(2,3)24-16(22)20-7-6-18-12-14(20)10-15(21)19-11-13-4-8-23-9-5-13/h13-14,18H,4-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 123734820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).