ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate

C19H18N2O8 — CID 135069192

IUPACethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O8/c1-3-27-18(22)19(2)16(12-4-8-14(9-5-12)20(23)24)28-17(29-19)13-6-10-15(11-7-13)21(25)26/h4-11,16-17H,3H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyFTMQNNRPVVNZGO-LMMKCTJWSA-N
MW402.36 g/mol
LogP3.61
Rot. Bonds6

About ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate

ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 135069192) has the molecular formula C19H18N2O8 and a molecular weight of 402.36 g/mol. Its IUPAC name is ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
PubChem CID135069192
Molecular FormulaC19H18N2O8
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Nameethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O8/c1-3-27-18(22)19(2)16(12-4-8-14(9-5-12)20(23)24)28-17(29-19)13-6-10-15(11-7-13)21(25)26/h4-11,16-17H,3H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyFTMQNNRPVVNZGO-LMMKCTJWSA-N
XLogP3.61
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.61
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 (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 24806586
ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54587559
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 24806511
diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 102494183
[(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 139192082
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate (CID 135069192) is ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@]1(C)O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is FTMQNNRPVVNZGO-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H18N2O8/c1-3-27-18(22)19(2)16(12-4-8-14(9-5-12)20(23)24)28-17(29-19)13-6-10-15(11-7-13)21(25)26/h4-11,16-17H,3H2,1-2H3/t16-,17-,19+/m1/s1.
What are the key properties of ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 402.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 135069192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).