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

C21H29NO4 — CID 132597017

IUPAC3-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
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccc(C)cc1)N2
InChIInChI=1S/C21H29NO4/c1-13-8-10-14(11-9-13)17-16(18(23)26-20(2,3)4)15-7-6-12-21(15,22-17)19(24)25-5/h8-11,15-17,22H,6-7,12H2,1-5H3/t15-,16-,17+,21-/m0/s1
InChIKeyGITVNTXOBXEAIL-OPOADAIRSA-N
MW359.47 g/mol
LogP3.31
Rot. Bonds3

About 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

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 (PubChem CID 132597017) 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-(4-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-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
PubChem CID132597017
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name3-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
SMILESCOC(=O)[C@]12CCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccc(C)cc1)N2
InChIInChI=1S/C21H29NO4/c1-13-8-10-14(11-9-13)17-16(18(23)26-20(2,3)4)15-7-6-12-21(15,22-17)19(24)25-5/h8-11,15-17,22H,6-7,12H2,1-5H3/t15-,16-,17+,21-/m0/s1
InChIKeyGITVNTXOBXEAIL-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-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate with MolForge

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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-(2-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 134959729
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
tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 176682718
tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 102413795
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710
methyl 2-methyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
CID 10857326
cyclopentyl (4R)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443773
tert-butyl 6-(4-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123920874
cyclopentyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443772
tert-butyl (2S,3R)-3-methyl-2-(4-methylphenyl)-4-oxo-3-trimethylsilyloxyazetidine-1-carboxylate
CID 139774647

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccc(C)cc1)N2.
What is the InChIKey of 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?
The InChIKey is GITVNTXOBXEAIL-OPOADAIRSA-N. The full InChI is InChI=1S/C21H29NO4/c1-13-8-10-14(11-9-13)17-16(18(23)26-20(2,3)4)15-7-6-12-21(15,22-17)19(24)25-5/h8-11,15-17,22H,6-7,12H2,1-5H3/t15-,16-,17+,21-/m0/s1.
What are the key properties of 3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-(4-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-(4-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-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate is sourced from PubChem (CID 132597017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).