tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate

C17H26N2O2 — CID 15087789

IUPACtert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate
SMILESCC1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4/h5-9,14H,10-13H2,1-4H3
InChIKeyZPDZNQZBTLCTDV-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate

tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate (PubChem CID 15087789) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate
PubChem CID15087789
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate
SMILESCC1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4/h5-9,14H,10-13H2,1-4H3
InChIKeyZPDZNQZBTLCTDV-UHFFFAOYSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate (CID 15087789) is tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate is CC1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate?
The InChIKey is ZPDZNQZBTLCTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4/h5-9,14H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate?
tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 15087789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).