(4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one

C9H14N2O — CID 174098221

IUPAC(4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one
SMILESC=C[C@@H]1CC[C@H]2CCNC(=O)N21
InChIInChI=1S/C9H14N2O/c1-2-7-3-4-8-5-6-10-9(12)11(7)8/h2,7-8H,1,3-6H2,(H,10,12)/t7-,8+/m1/s1
InChIKeyXHIZJDSUNPOQPG-SFYZADRCSA-N
MW166.22 g/mol
LogP1.12
Rot. Bonds1

About (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one

(4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one (PubChem CID 174098221) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one.

Molecular Properties

Compound Name(4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one
PubChem CID174098221
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one
SMILESC=C[C@@H]1CC[C@H]2CCNC(=O)N21
InChIInChI=1S/C9H14N2O/c1-2-7-3-4-8-5-6-10-9(12)11(7)8/h2,7-8H,1,3-6H2,(H,10,12)/t7-,8+/m1/s1
InChIKeyXHIZJDSUNPOQPG-SFYZADRCSA-N
XLogP1.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one?
The IUPAC name of (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one (CID 174098221) is (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one.
What is the SMILES notation for (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one?
The canonical SMILES for (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one is C=C[C@@H]1CC[C@H]2CCNC(=O)N21.
What is the InChIKey of (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one?
The InChIKey is XHIZJDSUNPOQPG-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-7-3-4-8-5-6-10-9(12)11(7)8/h2,7-8H,1,3-6H2,(H,10,12)/t7-,8+/m1/s1.
What are the key properties of (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one?
(4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one is sourced from PubChem (CID 174098221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).