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

C21H29NO4 — CID 134959729

IUPAC3-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
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1C)N2
InChIInChI=1S/C21H29NO4/c1-13-9-6-7-10-14(13)17-16(18(23)26-20(2,3)4)15-11-8-12-21(15,22-17)19(24)25-5/h6-7,9-10,15-17,22H,8,11-12H2,1-5H3/t15-,16-,17+,21-/m0/s1
InChIKeyIQNSJXGNOWULIY-OPOADAIRSA-N
MW359.47 g/mol
LogP3.31
Rot. Bonds3

About 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

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 (PubChem CID 134959729) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID134959729
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name3-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
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1C)N2
InChIInChI=1S/C21H29NO4/c1-13-9-6-7-10-14(13)17-16(18(23)26-20(2,3)4)15-11-8-12-21(15,22-17)19(24)25-5/h6-7,9-10,15-17,22H,8,11-12H2,1-5H3/t15-,16-,17+,21-/m0/s1
InChIKeyIQNSJXGNOWULIY-OPOADAIRSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
methyl (1R,3aS,6aR)-1-(2-methylphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135067589
tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 124603961
1-amino-2-(2-methylphenyl)cyclopentane-1-carboxylic acid
CID 171740724
3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate
CID 101441182
ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 143259739
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl spiro[4.5]decane-4-carboxylate
CID 66658048
5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
CID 12996378
methyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6923383
tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 132989947

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1C)N2.
What is the InChIKey of 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?
The InChIKey is IQNSJXGNOWULIY-OPOADAIRSA-N. The full InChI is InChI=1S/C21H29NO4/c1-13-9-6-7-10-14(13)17-16(18(23)26-20(2,3)4)15-11-8-12-21(15,22-17)19(24)25-5/h6-7,9-10,15-17,22H,8,11-12H2,1-5H3/t15-,16-,17+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 359.47 g/mol, XLogP of 3.31, 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-(2-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate is sourced from PubChem (CID 134959729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).