tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate

C20H27NO4 — CID 67491063

IUPACtert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)CC(O)C[C@@H]2C1=O
InChIInChI=1S/C20H27NO4/c1-13(14-8-6-5-7-9-14)21-12-20(18(24)25-19(2,3)4)11-15(22)10-16(20)17(21)23/h5-9,13,15-16,22H,10-12H2,1-4H3/t13-,15?,16-,20-/m1/s1
InChIKeyPNNDNKCSFSWMRS-BWEGJPSJSA-N
MW345.44 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate

tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate (PubChem CID 67491063) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
PubChem CID67491063
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)CC(O)C[C@@H]2C1=O
InChIInChI=1S/C20H27NO4/c1-13(14-8-6-5-7-9-14)21-12-20(18(24)25-19(2,3)4)11-15(22)10-16(20)17(21)23/h5-9,13,15-16,22H,10-12H2,1-4H3/t13-,15?,16-,20-/m1/s1
InChIKeyPNNDNKCSFSWMRS-BWEGJPSJSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate (CID 67491063) is tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate is C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)CC(O)C[C@@H]2C1=O.
What is the InChIKey of tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
The InChIKey is PNNDNKCSFSWMRS-BWEGJPSJSA-N. The full InChI is InChI=1S/C20H27NO4/c1-13(14-8-6-5-7-9-14)21-12-20(18(24)25-19(2,3)4)11-15(22)10-16(20)17(21)23/h5-9,13,15-16,22H,10-12H2,1-4H3/t13-,15?,16-,20-/m1/s1.
What are the key properties of tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-5-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate is sourced from PubChem (CID 67491063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).