(4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one

C20H22N2O4 — CID 102304511

IUPAC(4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]([C@@H](CCc1ccccc1)[N+](=O)[O-])N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-15(18(22(24)25)13-12-16-8-4-2-5-9-16)21-19(14-26-20(21)23)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3/t15-,18+,19-/m0/s1
InChIKeyMHLYOTGOYHJDRY-IPELMVKDSA-N
MW354.41 g/mol
LogP3.85
Rot. Bonds7

About (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 102304511) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID102304511
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]([C@@H](CCc1ccccc1)[N+](=O)[O-])N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-15(18(22(24)25)13-12-16-8-4-2-5-9-16)21-19(14-26-20(21)23)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3/t15-,18+,19-/m0/s1
InChIKeyMHLYOTGOYHJDRY-IPELMVKDSA-N
XLogP3.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.85
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

(4R)-3-[(2S)-1-nitropropan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 100948483
(4R)-4-phenyl-3-[(3S)-1-phenylhex-5-en-3-yl]-1,3-oxazolidin-2-one
CID 11809413
(4R)-4-phenyl-3-[(1S)-1-trimethylsilyloxyethyl]-1,3-oxazolidin-2-one
CID 134936571
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(2R)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylacetic acid
CID 134870683
(4R)-3-[[2-[[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]methyl]-4-phenyl-1,3-oxazolidin-2-one
CID 138601240
(4R)-3-[(3R,4S,5S)-4-hydroxy-5-phenylmethoxy-1-trimethylsilylhex-1-yn-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 11419224
(2R)-2-[(5S)-2-oxo-5-phenylmorpholin-4-yl]-4-phenylbutanenitrile
CID 10914190
(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 134941159
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4S)-3-[(3S)-4-methyl-3-(2-phenylethyl)-3-(trifluoromethyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 177477098
4-benzyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 68997353

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one (CID 102304511) is (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one is C[C@@H]([C@@H](CCc1ccccc1)[N+](=O)[O-])N1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is MHLYOTGOYHJDRY-IPELMVKDSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15(18(22(24)25)13-12-16-8-4-2-5-9-16)21-19(14-26-20(21)23)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3/t15-,18+,19-/m0/s1.
What are the key properties of (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 354.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3R)-3-nitro-5-phenylpentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102304511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).