2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

C20H22N2O6 — CID 70067044

IUPAC2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(Cc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)N1C(=O)O
InChIInChI=1S/C20H22N2O6/c1-20(2)21(19(23)24)17(13-28-20)10-14-6-8-18(9-7-14)27-12-15-4-3-5-16(11-15)22(25)26/h3-9,11,17H,10,12-13H2,1-2H3,(H,23,24)
InChIKeyPUSPZPLBMYSGOY-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.83
Rot. Bonds6

About 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 70067044) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID70067044
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(Cc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)N1C(=O)O
InChIInChI=1S/C20H22N2O6/c1-20(2)21(19(23)24)17(13-28-20)10-14-6-8-18(9-7-14)27-12-15-4-3-5-16(11-15)22(25)26/h3-9,11,17H,10,12-13H2,1-2H3,(H,23,24)
InChIKeyPUSPZPLBMYSGOY-UHFFFAOYSA-N
XLogP3.83
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 74223527
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
4-[[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 70068534
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate
CID 87713448
methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
CID 91864085

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (CID 70067044) is 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is CC1(C)OCC(Cc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)N1C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is PUSPZPLBMYSGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-20(2)21(19(23)24)17(13-28-20)10-14-6-8-18(9-7-14)27-12-15-4-3-5-16(11-15)22(25)26/h3-9,11,17H,10,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 70067044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).