methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate

C15H31N3O2 — CID 64709909

IUPACmethyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-12(11-15(5,16)13(19)20-6)17-7-9-18(10-8-17)14(2,3)4/h12H,7-11,16H2,1-6H3
InChIKeyXJXUVIHEOGHCLN-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.07
Rot. Bonds4

About methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate

methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate (PubChem CID 64709909) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate
PubChem CID64709909
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Namemethyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-12(11-15(5,16)13(19)20-6)17-7-9-18(10-8-17)14(2,3)4/h12H,7-11,16H2,1-6H3
InChIKeyXJXUVIHEOGHCLN-UHFFFAOYSA-N
XLogP1.07
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methylpentanoate
CID 64712123
methyl 2-amino-4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylpentanoate
CID 64703969
methyl 2-amino-4-(2,2-dimethylpyrrolidin-1-yl)-2-methylpentanoate
CID 64702799
2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid
CID 64703146
2-amino-2-methyl-4-pyrrolidin-1-ylpentanamide
CID 64726767
methyl 2-amino-2-methyl-4-(3-methylmorpholin-4-yl)pentanoate
CID 64711913
ethyl 2-amino-4-(4-ethoxypiperidin-1-yl)-2-methylpentanoate
CID 64711971
2-(4-tert-butylpiperazin-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62569252
methyl 3-(4-tert-butylpiperazin-1-yl)-2-methylpropanoate
CID 61432891
methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate
CID 79621520
methyl 2-amino-2-methyl-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentanoate
CID 79946066
methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate
CID 79918028

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate?
The IUPAC name of methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate (CID 64709909) is methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate.
What is the SMILES notation for methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate?
The canonical SMILES for methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate is COC(=O)C(C)(N)CC(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate?
The InChIKey is XJXUVIHEOGHCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-12(11-15(5,16)13(19)20-6)17-7-9-18(10-8-17)14(2,3)4/h12H,7-11,16H2,1-6H3.
What are the key properties of methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate?
methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate has a molecular weight of 285.43 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate is sourced from PubChem (CID 64709909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).