[3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid

C13H25N3O3 — CID 22016533

IUPAC[3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C13H25N3O3/c1-9(2)11(14-13(18)19)12(17)16(4)10-5-7-15(3)8-6-10/h9-11,14H,5-8H2,1-4H3,(H,18,19)
InChIKeyJEKMKRVYKXRYID-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds4

About [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid

[3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid (PubChem CID 22016533) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid
PubChem CID22016533
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name[3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C13H25N3O3/c1-9(2)11(14-13(18)19)12(17)16(4)10-5-7-15(3)8-6-10/h9-11,14H,5-8H2,1-4H3,(H,18,19)
InChIKeyJEKMKRVYKXRYID-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclo(L-leucyl-L-leucyl)
CID 192731
Cyclo(alanyl-leucyl)
CID 13879946
(3S,6S)-3,6-Diisopropylpiperazine-2,5-dione
CID 7075896
(3S,6S)-3-(2-Methylpropyl)-6-(propan-2-yl)piperazine-2,5-dione
CID 25220884
3-Isobutyl-6-methyl-2,5-piperazinedione
CID 3634567
3-(2-Butanyl)-6-methyl-2,5-piperazinedione
CID 45359405
(3S,6S)-3-((2S)-butan-2-yl)-6-methylpiperazine-2,5-dione
CID 71359704
Cyclo-L-Val-L-Val
CID 637596
(3S,6S)-3-[(2S)-butan-2-yl]-6-propan-2-ylpiperazine-2,5-dione
CID 12086127
3,6-Di-sec-butylpiperazine-2,5-dione
CID 3252652
2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetamide
CID 57341633
2-[[(3R)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetamide
CID 57343683

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid (CID 22016533) is [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid?
The InChIKey is JEKMKRVYKXRYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(2)11(14-13(18)19)12(17)16(4)10-5-7-15(3)8-6-10/h9-11,14H,5-8H2,1-4H3,(H,18,19).
What are the key properties of [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid?
[3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 22016533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).