(2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane

C19H21NO4 — CID 124828310

IUPAC(2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane
SMILESC[C@H](O[C@H]1C[C@@H](Cc2ccc([N+](=O)[O-])cc2)CO1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-14(17-5-3-2-4-6-17)24-19-12-16(13-23-19)11-15-7-9-18(10-8-15)20(21)22/h2-10,14,16,19H,11-13H2,1H3/t14-,16+,19-/m0/s1
InChIKeyJMGJVBYWFITZOE-GMBSWORKSA-N
MW327.38 g/mol
LogP4.28
Rot. Bonds6

About (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane

(2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane (PubChem CID 124828310) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane.

Molecular Properties

Compound Name(2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane
PubChem CID124828310
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane
SMILESC[C@H](O[C@H]1C[C@@H](Cc2ccc([N+](=O)[O-])cc2)CO1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-14(17-5-3-2-4-6-17)24-19-12-16(13-23-19)11-15-7-9-18(10-8-15)20(21)22/h2-10,14,16,19H,11-13H2,1H3/t14-,16+,19-/m0/s1
InChIKeyJMGJVBYWFITZOE-GMBSWORKSA-N
XLogP4.28
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,4S)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane
CID 124828312
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane
CID 58126646
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(4R)-4-[(R)-(4-nitrophenyl)-phenylmethyl]-1,3-dioxolane
CID 11565449
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88773027
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
2-(4-nitrophenyl)-3-(1-phenylethoxy)pyrazine
CID 126529003
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane?
The IUPAC name of (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane (CID 124828310) is (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane.
What is the SMILES notation for (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane?
The canonical SMILES for (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane is C[C@H](O[C@H]1C[C@@H](Cc2ccc([N+](=O)[O-])cc2)CO1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane?
The InChIKey is JMGJVBYWFITZOE-GMBSWORKSA-N. The full InChI is InChI=1S/C19H21NO4/c1-14(17-5-3-2-4-6-17)24-19-12-16(13-23-19)11-15-7-9-18(10-8-15)20(21)22/h2-10,14,16,19H,11-13H2,1H3/t14-,16+,19-/m0/s1.
What are the key properties of (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane?
(2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane has a molecular weight of 327.38 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane is sourced from PubChem (CID 124828310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).