3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen

C16H33N3O3 — CID 144963157

IUPAC3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen
SMILESCC.O=C(OCCCN1C[C@H]2CNC[C@H]2C1)N1CCOCC1.[H][H]
InChIInChI=1S/C14H25N3O3.C2H6.H2/c18-14(17-3-6-19-7-4-17)20-5-1-2-16-10-12-8-15-9-13(12)11-16;1-2;/h12-13,15H,1-11H2;1-2H3;1H/t12-,13+;;
InChIKeySPJCYFJSVQZATI-FQDOXHKTSA-N
MW315.46 g/mol
LogP1.27
Rot. Bonds4

About 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen

3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen (PubChem CID 144963157) has the molecular formula C16H33N3O3 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen.

Molecular Properties

Compound Name3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen
PubChem CID144963157
Molecular FormulaC16H33N3O3
Molecular Weight315.46 g/mol
Exact Mass315.25
IUPAC Name3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen
SMILESCC.O=C(OCCCN1C[C@H]2CNC[C@H]2C1)N1CCOCC1.[H][H]
InChIInChI=1S/C14H25N3O3.C2H6.H2/c18-14(17-3-6-19-7-4-17)20-5-1-2-16-10-12-8-15-9-13(12)11-16;1-2;/h12-13,15H,1-11H2;1-2H3;1H/t12-,13+;;
InChIKeySPJCYFJSVQZATI-FQDOXHKTSA-N
XLogP1.27
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen?
The IUPAC name of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen (CID 144963157) is 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen.
What is the SMILES notation for 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen?
The canonical SMILES for 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen is CC.O=C(OCCCN1C[C@H]2CNC[C@H]2C1)N1CCOCC1.[H][H].
What is the InChIKey of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen?
The InChIKey is SPJCYFJSVQZATI-FQDOXHKTSA-N. The full InChI is InChI=1S/C14H25N3O3.C2H6.H2/c18-14(17-3-6-19-7-4-17)20-5-1-2-16-10-12-8-15-9-13(12)11-16;1-2;/h12-13,15H,1-11H2;1-2H3;1H/t12-,13+;;.
What are the key properties of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen?
3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen has a molecular weight of 315.46 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen is sourced from PubChem (CID 144963157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).