benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate

C20H22N2O6 — CID 74223527

IUPACbenzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OC[C@@H](COc2cccc([N+](=O)[O-])c2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O6/c1-20(2)21(19(23)27-12-15-7-4-3-5-8-15)17(14-28-20)13-26-18-10-6-9-16(11-18)22(24)25/h3-11,17H,12-14H2,1-2H3/t17-/m1/s1
InChIKeyINLZAMDSMRGPBP-QGZVFWFLSA-N
MW386.40 g/mol
LogP3.75
Rot. Bonds6

About benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate

benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 74223527) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID74223527
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Namebenzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OC[C@@H](COc2cccc([N+](=O)[O-])c2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O6/c1-20(2)21(19(23)27-12-15-7-4-3-5-8-15)17(14-28-20)13-26-18-10-6-9-16(11-18)22(24)25/h3-11,17H,12-14H2,1-2H3/t17-/m1/s1
InChIKeyINLZAMDSMRGPBP-QGZVFWFLSA-N
XLogP3.75
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 70067044
benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (4R)-4-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10808764
tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87655300
dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 122231297
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
CID 66705883
benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 170266997
benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537097
(4R)-4-[(4-bromophenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 135361412

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate (CID 74223527) is benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate is CC1(C)OC[C@@H](COc2cccc([N+](=O)[O-])c2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is INLZAMDSMRGPBP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-20(2)21(19(23)27-12-15-7-4-3-5-8-15)17(14-28-20)13-26-18-10-6-9-16(11-18)22(24)25/h3-11,17H,12-14H2,1-2H3/t17-/m1/s1.
What are the key properties of benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate?
benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 74223527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).