tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C21H31NO3 — CID 15329541

IUPACtert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCc1ccc(C)c([C@@H](O)[C@@H]2C[C@H]3CCC[C@H]3N2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H31NO3/c1-13-9-10-14(2)16(11-13)19(23)18-12-15-7-6-8-17(15)22(18)20(24)25-21(3,4)5/h9-11,15,17-19,23H,6-8,12H2,1-5H3/t15-,17-,18+,19-/m1/s1
InChIKeyJSYQEDKIKMYWCE-OQIJWPOYSA-N
MW345.48 g/mol
LogP4.51
Rot. Bonds2

About tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 15329541) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID15329541
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCc1ccc(C)c([C@@H](O)[C@@H]2C[C@H]3CCC[C@H]3N2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H31NO3/c1-13-9-10-14(2)16(11-13)19(23)18-12-15-7-6-8-17(15)22(18)20(24)25-21(3,4)5/h9-11,15,17-19,23H,6-8,12H2,1-5H3/t15-,17-,18+,19-/m1/s1
InChIKeyJSYQEDKIKMYWCE-OQIJWPOYSA-N
XLogP4.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 15811672
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
tert-butyl (2S,3aS,6aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 122450852
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102
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
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
3-[(2R,3aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propanoic acid
CID 167229563
3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
CID 137369904
tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473107

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 15329541) is tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is Cc1ccc(C)c([C@@H](O)[C@@H]2C[C@H]3CCC[C@H]3N2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is JSYQEDKIKMYWCE-OQIJWPOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-13-9-10-14(2)16(11-13)19(23)18-12-15-7-6-8-17(15)22(18)20(24)25-21(3,4)5/h9-11,15,17-19,23H,6-8,12H2,1-5H3/t15-,17-,18+,19-/m1/s1.
What are the key properties of tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aR,6aR)-2-[(R)-(2,5-dimethylphenyl)-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 15329541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).