dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

C27H25N3O7 — CID 102254937

IUPACdibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)N1[C@H]2C[C@H]([C@H](Oc3ccc([N+](=O)[O-])cc3)C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H25N3O7/c31-26(35-17-19-7-3-1-4-8-19)28-22-15-24(29(28)27(32)36-18-20-9-5-2-6-10-20)25(16-22)37-23-13-11-21(12-14-23)30(33)34/h1-14,22,24-25H,15-18H2/t22-,24+,25+/m0/s1
InChIKeySRDCVHSZICVJDE-ICDZXHCJSA-N
MW503.51 g/mol
LogP5.08
Rot. Bonds7

About dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 102254937) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID102254937
Molecular FormulaC27H25N3O7
Molecular Weight503.51 g/mol
Exact Mass503.17
IUPAC Namedibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)N1[C@H]2C[C@H]([C@H](Oc3ccc([N+](=O)[O-])cc3)C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H25N3O7/c31-26(35-17-19-7-3-1-4-8-19)28-22-15-24(29(28)27(32)36-18-20-9-5-2-6-10-20)25(16-22)37-23-13-11-21(12-14-23)30(33)34/h1-14,22,24-25H,15-18H2/t22-,24+,25+/m0/s1
InChIKeySRDCVHSZICVJDE-ICDZXHCJSA-N
XLogP5.08
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
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 (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937
dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 154704878
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283586
(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525010

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 102254937) is dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is O=C(OCc1ccccc1)N1[C@H]2C[C@H]([C@H](Oc3ccc([N+](=O)[O-])cc3)C2)N1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is SRDCVHSZICVJDE-ICDZXHCJSA-N. The full InChI is InChI=1S/C27H25N3O7/c31-26(35-17-19-7-3-1-4-8-19)28-22-15-24(29(28)27(32)36-18-20-9-5-2-6-10-20)25(16-22)37-23-13-11-21(12-14-23)30(33)34/h1-14,22,24-25H,15-18H2/t22-,24+,25+/m0/s1.
What are the key properties of dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 503.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 102254937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).