(3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one

C13H18N2O — CID 137295451

IUPAC(3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one
SMILESO=C1N[C@@H](C2=CC=CCC2)C[C@H]2CCCN12
InChIInChI=1S/C13H18N2O/c16-13-14-12(10-5-2-1-3-6-10)9-11-7-4-8-15(11)13/h1-2,5,11-12H,3-4,6-9H2,(H,14,16)/t11-,12-/m1/s1
InChIKeyXCVZMGFSFIUHBF-VXGBXAGGSA-N
MW218.30 g/mol
LogP2.21
Rot. Bonds1

About (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one

(3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one (PubChem CID 137295451) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one.

Molecular Properties

Compound Name(3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one
PubChem CID137295451
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one
SMILESO=C1N[C@@H](C2=CC=CCC2)C[C@H]2CCCN12
InChIInChI=1S/C13H18N2O/c16-13-14-12(10-5-2-1-3-6-10)9-11-7-4-8-15(11)13/h1-2,5,11-12H,3-4,6-9H2,(H,14,16)/t11-,12-/m1/s1
InChIKeyXCVZMGFSFIUHBF-VXGBXAGGSA-N
XLogP2.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one with MolForge

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Related Compounds

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N-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2,4,5-tetrahydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide
CID 71167666
1-(Cyclohexa-1,5-dien-1-ylmethyl)-3-piperidin-4-ylimidazolidin-2-one
CID 139307152
1,3,4,4a,5,5a-Hexahydropyrido[4,3-b]indole-2-carboxamide
CID 141155324
(5R)-5-cyclohexa-1,3-dien-1-yl-1-piperidin-4-ylimidazolidin-2-one
CID 143414078
(4aS,7S)-7-ethenyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one
CID 174098221
1-(1,2,3,6-Tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridine
CID 176569355

Frequently Asked Questions

What is the IUPAC name of (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one?
The IUPAC name of (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one (CID 137295451) is (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one.
What is the SMILES notation for (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one?
The canonical SMILES for (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one is O=C1N[C@@H](C2=CC=CCC2)C[C@H]2CCCN12.
What is the InChIKey of (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one?
The InChIKey is XCVZMGFSFIUHBF-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18N2O/c16-13-14-12(10-5-2-1-3-6-10)9-11-7-4-8-15(11)13/h1-2,5,11-12H,3-4,6-9H2,(H,14,16)/t11-,12-/m1/s1.
What are the key properties of (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one?
(3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one is sourced from PubChem (CID 137295451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).