tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate

C27H26N2O8 — CID 24806586

IUPACtert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2ccccc2)O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N2O8/c1-26(2,3)37-25(30)27(17-18-7-5-4-6-8-18)23(19-9-13-21(14-10-19)28(31)32)35-24(36-27)20-11-15-22(16-12-20)29(33)34/h4-16,23-24H,17H2,1-3H3/t23-,24-,27-/m1/s1
InChIKeyKPORUYUVQKCEJV-FKCDAAJZSA-N
MW506.51 g/mol
LogP5.61
Rot. Bonds7

About tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate

tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 24806586) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
PubChem CID24806586
Molecular FormulaC27H26N2O8
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Nametert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2ccccc2)O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N2O8/c1-26(2,3)37-25(30)27(17-18-7-5-4-6-8-18)23(19-9-13-21(14-10-19)28(31)32)35-24(36-27)20-11-15-22(16-12-20)29(33)34/h4-16,23-24H,17H2,1-3H3/t23-,24-,27-/m1/s1
InChIKeyKPORUYUVQKCEJV-FKCDAAJZSA-N
XLogP5.61
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
CID 71653358
ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
CID 71734645
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate
CID 102100917
tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate
CID 118483831
N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide
CID 132990264
tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 66939909
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate (CID 24806586) is tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate is CC(C)(C)OC(=O)[C@]1(Cc2ccccc2)O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is KPORUYUVQKCEJV-FKCDAAJZSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-26(2,3)37-25(30)27(17-18-7-5-4-6-8-18)23(19-9-13-21(14-10-19)28(31)32)35-24(36-27)20-11-15-22(16-12-20)29(33)34/h4-16,23-24H,17H2,1-3H3/t23-,24-,27-/m1/s1.
What are the key properties of tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 506.51 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 24806586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).