tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate

C18H34N2O3 — CID 86904160

IUPACtert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-13(17(3,4)5)11-15(21)20-10-9-19(12-14(20)2)16(22)23-18(6,7)8/h13-14H,9-12H2,1-8H3
InChIKeyXFECAZPIYRFFIT-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate

tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate (PubChem CID 86904160) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
PubChem CID86904160
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-13(17(3,4)5)11-15(21)20-10-9-19(12-14(20)2)16(22)23-18(6,7)8/h13-14H,9-12H2,1-8H3
InChIKeyXFECAZPIYRFFIT-UHFFFAOYSA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
CID 174991389
tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate
CID 178203147
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
CID 68937938
tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate
CID 95617975
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896372
tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate
CID 56785244
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate (CID 86904160) is tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)CC(C)C(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate?
The InChIKey is XFECAZPIYRFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-13(17(3,4)5)11-15(21)20-10-9-19(12-14(20)2)16(22)23-18(6,7)8/h13-14H,9-12H2,1-8H3.
What are the key properties of tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate?
tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 86904160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).