methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate

C11H11NO7 — CID 135000813

IUPACmethyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](c2ccc([N+](=O)[O-])cc2)OO1
InChIInChI=1S/C11H11NO7/c1-17-10(13)11(14)6-9(18-19-11)7-2-4-8(5-3-7)12(15)16/h2-5,9,14H,6H2,1H3/t9-,11?/m0/s1
InChIKeyXLTATFYHUOADQR-FTNKSUMCSA-N
MW269.21 g/mol
LogP0.85
Rot. Bonds3

About methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate

methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate (PubChem CID 135000813) has the molecular formula C11H11NO7 and a molecular weight of 269.21 g/mol. Its IUPAC name is methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate
PubChem CID135000813
Molecular FormulaC11H11NO7
Molecular Weight269.21 g/mol
Exact Mass269.05
IUPAC Namemethyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](c2ccc([N+](=O)[O-])cc2)OO1
InChIInChI=1S/C11H11NO7/c1-17-10(13)11(14)6-9(18-19-11)7-2-4-8(5-3-7)12(15)16/h2-5,9,14H,6H2,1H3/t9-,11?/m0/s1
InChIKeyXLTATFYHUOADQR-FTNKSUMCSA-N
XLogP0.85
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 50.85
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914997
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate
CID 134846251
5,5-dimethyl-2-(4-nitrophenyl)morpholine
CID 154639657
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate
CID 166175313
methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
CID 82046219
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
[2-(4-nitrophenyl)oxan-4-yl] carbonate
CID 67007113
methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate
CID 79644953

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate?
The IUPAC name of methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate (CID 135000813) is methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate.
What is the SMILES notation for methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate?
The canonical SMILES for methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate is COC(=O)C1(O)C[C@@H](c2ccc([N+](=O)[O-])cc2)OO1.
What is the InChIKey of methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate?
The InChIKey is XLTATFYHUOADQR-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H11NO7/c1-17-10(13)11(14)6-9(18-19-11)7-2-4-8(5-3-7)12(15)16/h2-5,9,14H,6H2,1H3/t9-,11?/m0/s1.
What are the key properties of methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate?
methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate has a molecular weight of 269.21 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate is sourced from PubChem (CID 135000813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).