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Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate

C14H27N3O4 — CID 110397582

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27N3O4/c1-5-20-12(18)15-6-7-16-8-10-17(11-9-16)13(19)21-14(2,3)4/h5-11H2,1-4H3,(H,15,18)
InChIKeyNLDGXOLUUBXXIT-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.29
Rot. Bonds4

About Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate

Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate (PubChem CID 110397582) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
PubChem CID110397582
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Nametert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27N3O4/c1-5-20-12(18)15-6-7-16-8-10-17(11-9-16)13(19)21-14(2,3)4/h5-11H2,1-4H3,(H,15,18)
InChIKeyNLDGXOLUUBXXIT-UHFFFAOYSA-N
XLogP1.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate (CID 110397582) is tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate is CCOC(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is NLDGXOLUUBXXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-5-20-12(18)15-6-7-16-8-10-17(11-9-16)13(19)21-14(2,3)4/h5-11H2,1-4H3,(H,15,18).
What are the key properties of Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate?
Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 110397582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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