methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate

C13H27N3O2 — CID 55144289

IUPACmethyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN1CCN(C)CC1)NC(C)C
InChIInChI=1S/C13H27N3O2/c1-11(2)14-12(13(17)18-4)5-6-16-9-7-15(3)8-10-16/h11-12,14H,5-10H2,1-4H3
InChIKeyXYQYUZUPAYCCIA-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.16
Rot. Bonds6

About methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate

methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate (PubChem CID 55144289) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate
PubChem CID55144289
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Namemethyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN1CCN(C)CC1)NC(C)C
InChIInChI=1S/C13H27N3O2/c1-11(2)14-12(13(17)18-4)5-6-16-9-7-15(3)8-10-16/h11-12,14H,5-10H2,1-4H3
InChIKeyXYQYUZUPAYCCIA-UHFFFAOYSA-N
XLogP0.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
CID 63027769
methyl 4-(8-azaspiro[4.5]decan-8-yl)-2-(propan-2-ylamino)butanoate
CID 63159718
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874
methyl 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(propan-2-ylamino)butanoate
CID 115561460
methyl 4-(2,6-dimethylmorpholin-4-yl)-2-(propan-2-ylamino)butanoate
CID 63029150
methyl 4-(3-methoxypiperidin-1-yl)-2-(propan-2-ylamino)butanoate
CID 102966487
2-(propan-2-ylamino)-4-(4-propan-2-ylpiperazin-1-yl)butanamide
CID 55145462
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanamide
CID 63055271
4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 63030294
methyl 4-hydroxy-2-(propan-2-ylamino)butanoate
CID 105436141
methyl 4-amino-2-(propan-2-ylamino)butanoate
CID 105435859
methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate
CID 82889269

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate (CID 55144289) is methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate is COC(=O)C(CCN1CCN(C)CC1)NC(C)C.
What is the InChIKey of methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate?
The InChIKey is XYQYUZUPAYCCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-11(2)14-12(13(17)18-4)5-6-16-9-7-15(3)8-10-16/h11-12,14H,5-10H2,1-4H3.
What are the key properties of methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate?
methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate has a molecular weight of 257.38 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 55144289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).