tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one

C21H40N4O4 — CID 159250302

IUPACtert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)C(=O)N1CCNCC1
InChIInChI=1S/C13H24N2O3.C8H16N2O/c1-10(2)11(16)14-6-8-15(9-7-14)12(17)18-13(3,4)5;1-7(2)8(11)10-5-3-9-4-6-10/h10H,6-9H2,1-5H3;7,9H,3-6H2,1-2H3
InChIKeyKVFDOSLUJVGQHW-UHFFFAOYSA-N
MW412.58 g/mol
LogP1.80
Rot. Bonds2

About tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one

tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one (PubChem CID 159250302) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Nametert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
PubChem CID159250302
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Nametert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)C(=O)N1CCNCC1
InChIInChI=1S/C13H24N2O3.C8H16N2O/c1-10(2)11(16)14-6-8-15(9-7-14)12(17)18-13(3,4)5;1-7(2)8(11)10-5-3-9-4-6-10/h10H,6-9H2,1-5H3;7,9H,3-6H2,1-2H3
InChIKeyKVFDOSLUJVGQHW-UHFFFAOYSA-N
XLogP1.80
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine
CID 159944699
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde
CID 144843381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one?
The IUPAC name of tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one (CID 159250302) is tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)C(=O)N1CCNCC1.
What is the InChIKey of tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one?
The InChIKey is KVFDOSLUJVGQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3.C8H16N2O/c1-10(2)11(16)14-6-8-15(9-7-14)12(17)18-13(3,4)5;1-7(2)8(11)10-5-3-9-4-6-10/h10H,6-9H2,1-5H3;7,9H,3-6H2,1-2H3.
What are the key properties of tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one?
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one has a molecular weight of 412.58 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 159250302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).