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

C14H24N2O2 — CID 79938555

IUPACethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
SMILESC=C(CN1CC2CCCN2CC1C)C(=O)OCC
InChIInChI=1S/C14H24N2O2/c1-4-18-14(17)11(2)8-16-10-13-6-5-7-15(13)9-12(16)3/h12-13H,2,4-10H2,1,3H3
InChIKeyIPJRINUWRQDOIT-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.27
Rot. Bonds4

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

ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate (PubChem CID 79938555) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
PubChem CID79938555
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nameethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
SMILESC=C(CN1CC2CCCN2CC1C)C(=O)OCC
InChIInChI=1S/C14H24N2O2/c1-4-18-14(17)11(2)8-16-10-13-6-5-7-15(13)9-12(16)3/h12-13H,2,4-10H2,1,3H3
InChIKeyIPJRINUWRQDOIT-UHFFFAOYSA-N
XLogP1.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate (CID 79938555) is ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate is C=C(CN1CC2CCCN2CC1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
The InChIKey is IPJRINUWRQDOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-18-14(17)11(2)8-16-10-13-6-5-7-15(13)9-12(16)3/h12-13H,2,4-10H2,1,3H3.
What are the key properties of ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate has a molecular weight of 252.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 79938555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).