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

C12H21N3O4 — CID 164925312

IUPACtert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(N)=O)C1
InChIInChI=1S/C12H21N3O4/c1-8(16)14-5-6-15(9(7-14)10(13)17)11(18)19-12(2,3)4/h9H,5-7H2,1-4H3,(H2,13,17)
InChIKeyCZCFUXKUKHBSQE-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.06
Rot. Bonds1

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

tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate (PubChem CID 164925312) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate
PubChem CID164925312
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Nametert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(N)=O)C1
InChIInChI=1S/C12H21N3O4/c1-8(16)14-5-6-15(9(7-14)10(13)17)11(18)19-12(2,3)4/h9H,5-7H2,1-4H3,(H2,13,17)
InChIKeyCZCFUXKUKHBSQE-UHFFFAOYSA-N
XLogP-0.06
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate
CID 14877966
3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 66856939
4-(2-methylpropanoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 138986876
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (3R)-4-acetyl-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10806125
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carboxylic acid
CID 123363014
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 95387291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate (CID 164925312) is tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(N)=O)C1.
What is the InChIKey of tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate?
The InChIKey is CZCFUXKUKHBSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-8(16)14-5-6-15(9(7-14)10(13)17)11(18)19-12(2,3)4/h9H,5-7H2,1-4H3,(H2,13,17).
What are the key properties of tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate?
tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate is sourced from PubChem (CID 164925312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).