tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone

C23H33NO5 — CID 144534783

IUPACtert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone
SMILESCC(C)(C)OC(=O)N1C2CCCC2C[C@H]1C=O.COCC(=O)c1cccc(C)c1
InChIInChI=1S/C13H21NO3.C10H12O2/c1-13(2,3)17-12(16)14-10(8-15)7-9-5-4-6-11(9)14;1-8-4-3-5-9(6-8)10(11)7-12-2/h8-11H,4-7H2,1-3H3;3-6H,7H2,1-2H3/t9?,10-,11?;/m0./s1
InChIKeyDKPFNYBZWWOCHI-FNLIVBFMSA-N
MW403.52 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone

tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone (PubChem CID 144534783) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Nametert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone
PubChem CID144534783
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Nametert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone
SMILESCC(C)(C)OC(=O)N1C2CCCC2C[C@H]1C=O.COCC(=O)c1cccc(C)c1
InChIInChI=1S/C13H21NO3.C10H12O2/c1-13(2,3)17-12(16)14-10(8-15)7-9-5-4-6-11(9)14;1-8-4-3-5-9(6-8)10(11)7-12-2/h8-11H,4-7H2,1-3H3;3-6H,7H2,1-2H3/t9?,10-,11?;/m0./s1
InChIKeyDKPFNYBZWWOCHI-FNLIVBFMSA-N
XLogP4.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone?
The IUPAC name of tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone (CID 144534783) is tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone.
What is the SMILES notation for tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone?
The canonical SMILES for tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone is CC(C)(C)OC(=O)N1C2CCCC2C[C@H]1C=O.COCC(=O)c1cccc(C)c1.
What is the InChIKey of tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone?
The InChIKey is DKPFNYBZWWOCHI-FNLIVBFMSA-N. The full InChI is InChI=1S/C13H21NO3.C10H12O2/c1-13(2,3)17-12(16)14-10(8-15)7-9-5-4-6-11(9)14;1-8-4-3-5-9(6-8)10(11)7-12-2/h8-11H,4-7H2,1-3H3;3-6H,7H2,1-2H3/t9?,10-,11?;/m0./s1.
What are the key properties of tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone?
tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone has a molecular weight of 403.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 144534783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).