(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid

C20H26N2O6 — CID 163335581

IUPAC(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O)C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]21
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(26)22-15(17(23)24)9-14-10-21(11-16(14)22)18(25)27-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,23,24)/t14-,15-,16-/m1/s1
InChIKeySNEHXRJMEMUTKD-BZUAXINKSA-N
MW390.44 g/mol
LogP2.72
Rot. Bonds3

About (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid

(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid (PubChem CID 163335581) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
PubChem CID163335581
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O)C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]21
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(26)22-15(17(23)24)9-14-10-21(11-16(14)22)18(25)27-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,23,24)/t14-,15-,16-/m1/s1
InChIKeySNEHXRJMEMUTKD-BZUAXINKSA-N
XLogP2.72
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aS,6aS)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 155665885
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate
CID 177492695
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid?
The IUPAC name of (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid (CID 163335581) is (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid?
The canonical SMILES for (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](C(=O)O)C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]21.
What is the InChIKey of (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid?
The InChIKey is SNEHXRJMEMUTKD-BZUAXINKSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-20(2,3)28-19(26)22-15(17(23)24)9-14-10-21(11-16(14)22)18(25)27-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,23,24)/t14-,15-,16-/m1/s1.
What are the key properties of (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid?
(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 163335581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).