methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate

C16H30N2O4 — CID 50905630

IUPACmethyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)N1CCN(C(C)(C)CC(=O)OC)CC1
InChIInChI=1S/C16H30N2O4/c1-15(2,11-13(19)21-5)17-7-9-18(10-8-17)16(3,4)12-14(20)22-6/h7-12H2,1-6H3
InChIKeyTWWQTOXMVSRSEO-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.29
Rot. Bonds6

About methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate

methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate (PubChem CID 50905630) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate
PubChem CID50905630
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Namemethyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)N1CCN(C(C)(C)CC(=O)OC)CC1
InChIInChI=1S/C16H30N2O4/c1-15(2,11-13(19)21-5)17-7-9-18(10-8-17)16(3,4)12-14(20)22-6/h7-12H2,1-6H3
InChIKeyTWWQTOXMVSRSEO-UHFFFAOYSA-N
XLogP1.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate with MolForge

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Related Compounds

methyl 3,3-dimethylpentanoate
CID 3757207
3-(azocan-1-yl)-3-methylbutanoic acid
CID 164650523
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl 3-(2,2-dimethylhydrazinyl)-3-methylbutanoate
CID 547871
methyl 3-methyl-3-(3-oxocyclobutyl)butanoate
CID 131864811
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl 3-methyl-3-nitrosobutanoate
CID 552574
methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate
CID 55201221
methyl 3,3-diethoxybutanoate
CID 176648277
methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817886
1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 103017482

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate?
The IUPAC name of methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate (CID 50905630) is methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate?
The canonical SMILES for methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate is COC(=O)CC(C)(C)N1CCN(C(C)(C)CC(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate?
The InChIKey is TWWQTOXMVSRSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-15(2,11-13(19)21-5)17-7-9-18(10-8-17)16(3,4)12-14(20)22-6/h7-12H2,1-6H3.
What are the key properties of methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate?
methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate has a molecular weight of 314.43 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 50905630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).