methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate

C13H24N2O3 — CID 79938474

IUPACmethyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCOC(=O)C(C)(O)CN1CC2CCCN2CC1C
InChIInChI=1S/C13H24N2O3/c1-10-7-14-6-4-5-11(14)8-15(10)9-13(2,17)12(16)18-3/h10-11,17H,4-9H2,1-3H3
InChIKeyINTIUZUXVWPBOP-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.08
Rot. Bonds3

About methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate

methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate (PubChem CID 79938474) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
PubChem CID79938474
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCOC(=O)C(C)(O)CN1CC2CCCN2CC1C
InChIInChI=1S/C13H24N2O3/c1-10-7-14-6-4-5-11(14)8-15(10)9-13(2,17)12(16)18-3/h10-11,17H,4-9H2,1-3H3
InChIKeyINTIUZUXVWPBOP-UHFFFAOYSA-N
XLogP0.08
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate (CID 79938474) is methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate is COC(=O)C(C)(O)CN1CC2CCCN2CC1C.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The InChIKey is INTIUZUXVWPBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10-7-14-6-4-5-11(14)8-15(10)9-13(2,17)12(16)18-3/h10-11,17H,4-9H2,1-3H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate has a molecular weight of 256.35 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate is sourced from PubChem (CID 79938474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).