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

C12H22N2O3 — CID 57431960

IUPACtert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C12H22N2O3/c1-9-8-13(10(2)15)6-7-14(9)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyKYKONYCQFJTDTA-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.47
Rot. Bonds

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

tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate (PubChem CID 57431960) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate
PubChem CID57431960
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C12H22N2O3/c1-9-8-13(10(2)15)6-7-14(9)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyKYKONYCQFJTDTA-UHFFFAOYSA-N
XLogP1.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1-Boc-3-methylpiperazine
CID 7023035
tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
CID 10081508
tert-Butyl 3-methylpiperazine-1-carboxylate
CID 2756810
(R)-1-Boc-3-methylpiperazine
CID 2756811
Ethyl 4-(butan-2-yl)piperazine-1-carboxylate
CID 115502
tert-Butyl 4-cyanopiperazine-1-carboxylate
CID 14068968
tert-Butyl 2,3-dimethylpiperazine-1-carboxylate
CID 16740581
tert-Butyl 2,5-dimethylpiperazine-1-carboxylate
CID 22625934
tert-Butyl (2R)-2-methylpiperazine-1-carboxylate
CID 10262201
tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
CID 10822535
Tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate
CID 28505547
1,4-Bis(1,1-dimethylethyl) 1,4-piperazinedicarboxylate
CID 545824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate (CID 57431960) is tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate?
The InChIKey is KYKONYCQFJTDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9-8-13(10(2)15)6-7-14(9)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate?
tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 57431960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).