methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate

C18H24N4O3 — CID 46982463

IUPACmethyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCC/C=C/CC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)OC)C1
InChIInChI=1S/C18H24N4O3/c1-3-4-5-7-15(23)21-10-14-11-22(17-19-8-6-9-20-17)13-18(14,12-21)16(24)25-2/h4-6,8-9,14H,3,7,10-13H2,1-2H3/b5-4+/t14-,18-/m1/s1
InChIKeyKNMXWGJJDCBRQQ-FHWYHTKLSA-N
MW344.42 g/mol
LogP1.27
Rot. Bonds5

About methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 46982463) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
PubChem CID46982463
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Namemethyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCC/C=C/CC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)OC)C1
InChIInChI=1S/C18H24N4O3/c1-3-4-5-7-15(23)21-10-14-11-22(17-19-8-6-9-20-17)13-18(14,12-21)16(24)25-2/h4-6,8-9,14H,3,7,10-13H2,1-2H3/b5-4+/t14-,18-/m1/s1
InChIKeyKNMXWGJJDCBRQQ-FHWYHTKLSA-N
XLogP1.27
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate (CID 46982463) is methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate is CC/C=C/CC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)OC)C1.
What is the InChIKey of methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is KNMXWGJJDCBRQQ-FHWYHTKLSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-4-5-7-15(23)21-10-14-11-22(17-19-8-6-9-20-17)13-18(14,12-21)16(24)25-2/h4-6,8-9,14H,3,7,10-13H2,1-2H3/b5-4+/t14-,18-/m1/s1.
What are the key properties of methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-[(E)-hex-3-enoyl]-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 46982463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).