methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate

C16H31N3O2 — CID 79918028

IUPACmethyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate
SMILESCOC(=O)C(C)(N)CC(C)N1CC2CCCCN2CC1C
InChIInChI=1S/C16H31N3O2/c1-12(9-16(3,17)15(20)21-4)19-11-14-7-5-6-8-18(14)10-13(19)2/h12-14H,5-11,17H2,1-4H3
InChIKeyKBASTTSWJBFTJH-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.21
Rot. Bonds4

About methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate

methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate (PubChem CID 79918028) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate
PubChem CID79918028
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namemethyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate
SMILESCOC(=O)C(C)(N)CC(C)N1CC2CCCCN2CC1C
InChIInChI=1S/C16H31N3O2/c1-12(9-16(3,17)15(20)21-4)19-11-14-7-5-6-8-18(14)10-13(19)2/h12-14H,5-11,17H2,1-4H3
InChIKeyKBASTTSWJBFTJH-UHFFFAOYSA-N
XLogP1.21
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate?
The IUPAC name of 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) is methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate is COC(=O)C(C)(N)CC(C)N1CC2CCCCN2CC1C.
What is the InChIKey of methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate?
The InChIKey is KBASTTSWJBFTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-12(9-16(3,17)15(20)21-4)19-11-14-7-5-6-8-18(14)10-13(19)2/h12-14H,5-11,17H2,1-4H3.
What are the key properties of methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate?
methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate has a molecular weight of 297.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentanoate is sourced from PubChem (CID 79918028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).