(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine

C13H18N2O3 — CID 10037741

IUPAC(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine
SMILESCC(C)N1O[C@@H](C)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-9(2)14-13(11-7-5-4-6-8-11)12(15(16)17)10(3)18-14/h4-10,12-13H,1-3H3/t10-,12-,13-/m0/s1
InChIKeyIBNHMCKGGUNWMQ-DRZSPHRISA-N
MW250.30 g/mol
LogP2.42
Rot. Bonds3

About (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine

(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine (PubChem CID 10037741) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine
PubChem CID10037741
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine
SMILESCC(C)N1O[C@@H](C)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-9(2)14-13(11-7-5-4-6-8-11)12(15(16)17)10(3)18-14/h4-10,12-13H,1-3H3/t10-,12-,13-/m0/s1
InChIKeyIBNHMCKGGUNWMQ-DRZSPHRISA-N
XLogP2.42
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.42
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

5-chloro-2-methyl-4-nitro-3-phenyl-1,2-oxazolidine
CID 13127067
(3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine
CID 10421612
(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
CID 101437229
5-methyl-4-phenyl-3-propan-2-yl-1,3-thiazolidin-2-one
CID 175254602
1,5-dimethyl-4-phenyl-3-propan-2-ylimidazolidin-2-one
CID 20685332
(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine
CID 10764793
(2S,3R,4S,5S,6R)-3-ethyl-2-hydroxy-5-nitro-4,6-diphenylpiperidine-1-carbaldehyde
CID 102598308
(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine
CID 12729317
(4S,5S)-2-methyl-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2λ5-diazaphospholidine 2-oxide
CID 135033737
7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine
CID 165368297
(2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane
CID 102259797
(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
CID 102274506

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine?
The IUPAC name of (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine (CID 10037741) is (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine.
What is the SMILES notation for (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine?
The canonical SMILES for (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine is CC(C)N1O[C@@H](C)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine?
The InChIKey is IBNHMCKGGUNWMQ-DRZSPHRISA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)14-13(11-7-5-4-6-8-11)12(15(16)17)10(3)18-14/h4-10,12-13H,1-3H3/t10-,12-,13-/m0/s1.
What are the key properties of (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine?
(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine has a molecular weight of 250.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine is sourced from PubChem (CID 10037741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).