tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C17H23N3O4 — CID 129387382

IUPACtert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc([N+](=O)[O-])cc3)C[C@H]2C1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(21)19-10-12-8-18(9-13(12)11-19)14-4-6-15(7-5-14)20(22)23/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyJBMKFLKHSGJWCY-STQMWFEESA-N
MW333.39 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 129387382) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID129387382
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nametert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc([N+](=O)[O-])cc3)C[C@H]2C1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(21)19-10-12-8-18(9-13(12)11-19)14-4-6-15(7-5-14)20(22)23/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyJBMKFLKHSGJWCY-STQMWFEESA-N
XLogP2.90
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155777516
tert-butyl 4-[2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidine-1-carboxylate
CID 166142994
tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 123461260
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 129387382) is tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc([N+](=O)[O-])cc3)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is JBMKFLKHSGJWCY-STQMWFEESA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)24-16(21)19-10-12-8-18(9-13(12)11-19)14-4-6-15(7-5-14)20(22)23/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 129387382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).