3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate

C20H27NO4 — CID 132597008

IUPAC3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H27NO4/c1-19(2,3)25-17(22)15-14-11-8-12-20(14,18(23)24-4)21-16(15)13-9-6-5-7-10-13/h5-7,9-10,14-16,21H,8,11-12H2,1-4H3/t14-,15-,16+,20-/m0/s1
InChIKeyCQEAZFMSEWZKDH-MFCZKXCZSA-N
MW345.44 g/mol
LogP3.00
Rot. Bonds3

About 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate

3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate (PubChem CID 132597008) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
PubChem CID132597008
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H27NO4/c1-19(2,3)25-17(22)15-14-11-8-12-20(14,18(23)24-4)21-16(15)13-9-6-5-7-10-13/h5-7,9-10,14-16,21H,8,11-12H2,1-4H3/t14-,15-,16+,20-/m0/s1
InChIKeyCQEAZFMSEWZKDH-MFCZKXCZSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 132597017
3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-(2-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 134959729
5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
CID 12996378
tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
CID 122363940
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate
CID 101441182
tert-butyl (2S,6R)-6-phenylpiperidine-2-carboxylate
CID 10659095
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 11825750
tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
CID 15837692
methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate
CID 134925362
dimethyl (2R,3R,4R,5S)-2-ethyl-3-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 135007567

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate (CID 132597008) is 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate is COC(=O)[C@]12CCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1)N2.
What is the InChIKey of 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate?
The InChIKey is CQEAZFMSEWZKDH-MFCZKXCZSA-N. The full InChI is InChI=1S/C20H27NO4/c1-19(2,3)25-17(22)15-14-11-8-12-20(14,18(23)24-4)21-16(15)13-9-6-5-7-10-13/h5-7,9-10,14-16,21H,8,11-12H2,1-4H3/t14-,15-,16+,20-/m0/s1.
What are the key properties of 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate?
3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate is sourced from PubChem (CID 132597008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).