tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate

C21H37N5O4 — CID 70131548

IUPACtert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CCN2CCNCC2=O)N2CCNCC2=O)CC1
InChIInChI=1S/C21H37N5O4/c1-21(2,3)30-20(29)25-9-4-16(5-10-25)17(26-13-8-23-15-19(26)28)6-11-24-12-7-22-14-18(24)27/h16-17,22-23H,4-15H2,1-3H3
InChIKeyJGGKNLOQMZTITG-UHFFFAOYSA-N
MW423.56 g/mol
LogP0.26
Rot. Bonds5

About tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate (PubChem CID 70131548) has the molecular formula C21H37N5O4 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate
PubChem CID70131548
Molecular FormulaC21H37N5O4
Molecular Weight423.56 g/mol
Exact Mass423.28
IUPAC Nametert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CCN2CCNCC2=O)N2CCNCC2=O)CC1
InChIInChI=1S/C21H37N5O4/c1-21(2,3)30-20(29)25-9-4-16(5-10-25)17(26-13-8-23-15-19(26)28)6-11-24-12-7-22-14-18(24)27/h16-17,22-23H,4-15H2,1-3H3
InChIKeyJGGKNLOQMZTITG-UHFFFAOYSA-N
XLogP0.26
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate (CID 70131548) is tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CCN2CCNCC2=O)N2CCNCC2=O)CC1.
What is the InChIKey of tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate?
The InChIKey is JGGKNLOQMZTITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O4/c1-21(2,3)30-20(29)25-9-4-16(5-10-25)17(26-13-8-23-15-19(26)28)6-11-24-12-7-22-14-18(24)27/h16-17,22-23H,4-15H2,1-3H3.
What are the key properties of tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate?
tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 70131548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).