3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate

C10H18N2O2 — CID 118596291

IUPAC3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate
SMILESC1CN=C2CCC[NH+]2C1.CCC(=O)[O-]
InChIInChI=1S/C7H12N2.C3H6O2/c1-3-7-8-4-2-6-9(7)5-1;1-2-3(4)5/h1-6H2;2H2,1H3,(H,4,5)
InChIKeyUBMVIRSDKXPUFM-UHFFFAOYSA-N
MW198.27 g/mol
LogP-1.39
Rot. Bonds1

About 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate

3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate (PubChem CID 118596291) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate
PubChem CID118596291
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate
SMILESC1CN=C2CCC[NH+]2C1.CCC(=O)[O-]
InChIInChI=1S/C7H12N2.C3H6O2/c1-3-7-8-4-2-6-9(7)5-1;1-2-3(4)5/h1-6H2;2H2,1H3,(H,4,5)
InChIKeyUBMVIRSDKXPUFM-UHFFFAOYSA-N
XLogP-1.39
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate?
The IUPAC name of 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate (CID 118596291) is 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate.
What is the SMILES notation for 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate?
The canonical SMILES for 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate is C1CN=C2CCC[NH+]2C1.CCC(=O)[O-].
What is the InChIKey of 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate?
The InChIKey is UBMVIRSDKXPUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C3H6O2/c1-3-7-8-4-2-6-9(7)5-1;1-2-3(4)5/h1-6H2;2H2,1H3,(H,4,5).
What are the key properties of 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate?
3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate has a molecular weight of 198.27 g/mol, XLogP of -1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium;propanoate is sourced from PubChem (CID 118596291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).