tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate

C16H30N2O2 — CID 78998267

IUPACtert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate
SMILESCC1CN2CCCCC2CN1C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-12-10-17-9-7-6-8-14(17)11-18(12)13(2)15(19)20-16(3,4)5/h12-14H,6-11H2,1-5H3
InChIKeyRPRMXLFYRAYIAX-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.28
Rot. Bonds2

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

tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate (PubChem CID 78998267) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate
PubChem CID78998267
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate
SMILESCC1CN2CCCCC2CN1C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-12-10-17-9-7-6-8-14(17)11-18(12)13(2)15(19)20-16(3,4)5/h12-14H,6-11H2,1-5H3
InChIKeyRPRMXLFYRAYIAX-UHFFFAOYSA-N
XLogP2.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 78959403
tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate
CID 102730326
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
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
3-methyl-2-(3-methylpentan-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926568
3-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butan-1-amine
CID 79925054
(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119890370
2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 78992341
3-methyl-2-(4,4,4-trifluorobutan-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 114129891
tert-butyl 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 63788851
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentanoic acid
CID 83042038
1-amino-2-methyl-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentan-2-ol
CID 79937647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate?
The IUPAC name of tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate (CID 78998267) is tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate is CC1CN2CCCCC2CN1C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate?
The InChIKey is RPRMXLFYRAYIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-12-10-17-9-7-6-8-14(17)11-18(12)13(2)15(19)20-16(3,4)5/h12-14H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate?
tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate has a molecular weight of 282.43 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanoate is sourced from PubChem (CID 78998267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).