2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate

C13H24N2O3 — CID 169260496

IUPAC2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate
SMILESCCCC(OC(=O)N1CCNC(=O)C1)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-6-10(13(2,3)4)18-12(17)15-8-7-14-11(16)9-15/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyKVRHKBOMHLPQIZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.77
Rot. Bonds3

About 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate

2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate (PubChem CID 169260496) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate
PubChem CID169260496
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate
SMILESCCCC(OC(=O)N1CCNC(=O)C1)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-6-10(13(2,3)4)18-12(17)15-8-7-14-11(16)9-15/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyKVRHKBOMHLPQIZ-UHFFFAOYSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylhexan-3-yl piperazine-1-carboxylate
CID 175815633
4-(2-methylpentanoyl)piperazin-2-one
CID 42930413
4-(2-phenylpentanoyl)piperazin-2-one
CID 42910023
4-(2,2-dimethylbutanoyl)piperazin-2-one
CID 62848971
4-(2-tert-butylsulfanylacetyl)piperazin-2-one
CID 35795928
tert-butyl 3-oxopiperazine-1-carboxylate;pyrazine
CID 158092707
2,2-dimethylhexan-3-yl 2-methylpiperazine-1-carboxylate
CID 175378357
chloromethyl 3-oxopiperazine-1-carboxylate
CID 164660429
4-(2-aminohexanoyl)piperazin-2-one
CID 60853843
ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
N-ethyl-3-oxopiperazine-1-carboxamide
CID 53017572
4-acetylpiperazin-2-one
CID 12744517

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate (CID 169260496) is 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate is CCCC(OC(=O)N1CCNC(=O)C1)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate?
The InChIKey is KVRHKBOMHLPQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-6-10(13(2,3)4)18-12(17)15-8-7-14-11(16)9-15/h10H,5-9H2,1-4H3,(H,14,16).
What are the key properties of 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate?
2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 169260496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).