butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C12H19NO3 — CID 54234569

IUPACbutyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCCCOC(=O)[C@H]1NCC2CC(=O)C[C@@H]21
InChIInChI=1S/C12H19NO3/c1-2-3-4-16-12(15)11-10-6-9(14)5-8(10)7-13-11/h8,10-11,13H,2-7H2,1H3/t8?,10-,11-/m0/s1
InChIKeyQLQFYPGQOOQXMQ-CSUXEGHOSA-N
MW225.29 g/mol
LogP0.90
Rot. Bonds4

About butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 54234569) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namebutyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID54234569
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namebutyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCCCOC(=O)[C@H]1NCC2CC(=O)C[C@@H]21
InChIInChI=1S/C12H19NO3/c1-2-3-4-16-12(15)11-10-6-9(14)5-8(10)7-13-11/h8,10-11,13H,2-7H2,1H3/t8?,10-,11-/m0/s1
InChIKeyQLQFYPGQOOQXMQ-CSUXEGHOSA-N
XLogP0.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 54234569) is butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CCCCOC(=O)[C@H]1NCC2CC(=O)C[C@@H]21.
What is the InChIKey of butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is QLQFYPGQOOQXMQ-CSUXEGHOSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-4-16-12(15)11-10-6-9(14)5-8(10)7-13-11/h8,10-11,13H,2-7H2,1H3/t8?,10-,11-/m0/s1.
What are the key properties of butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S,3aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 54234569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).