6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid

C22H21N3O8 — CID 141283586

IUPAC6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
SMILESO=C(OC1CN(C(=O)O)C2CCN(C(=O)OCc3ccccc3)C12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O8/c26-20(15-6-8-16(9-7-15)25(30)31)33-18-12-24(21(27)28)17-10-11-23(19(17)18)22(29)32-13-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,27,28)
InChIKeyTZXREJVYOKMETC-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.89
Rot. Bonds5

About 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid

6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid (PubChem CID 141283586) has the molecular formula C22H21N3O8 and a molecular weight of 455.42 g/mol. Its IUPAC name is 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
PubChem CID141283586
Molecular FormulaC22H21N3O8
Molecular Weight455.42 g/mol
Exact Mass455.13
IUPAC Name6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
SMILESO=C(OC1CN(C(=O)O)C2CCN(C(=O)OCc3ccccc3)C12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O8/c26-20(15-6-8-16(9-7-15)25(30)31)33-18-12-24(21(27)28)17-10-11-23(19(17)18)22(29)32-13-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,27,28)
InChIKeyTZXREJVYOKMETC-UHFFFAOYSA-N
XLogP2.89
TPSA139.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
CID 169030309
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 102254937
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid?
The IUPAC name of 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid (CID 141283586) is 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid.
What is the SMILES notation for 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid?
The canonical SMILES for 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid is O=C(OC1CN(C(=O)O)C2CCN(C(=O)OCc3ccccc3)C12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid?
The InChIKey is TZXREJVYOKMETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O8/c26-20(15-6-8-16(9-7-15)25(30)31)33-18-12-24(21(27)28)17-10-11-23(19(17)18)22(29)32-13-14-4-2-1-3-5-14/h1-9,17-19H,10-13H2,(H,27,28).
What are the key properties of 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid?
6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid has a molecular weight of 455.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid is sourced from PubChem (CID 141283586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).