(3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine

C17H17ClN2O3 — CID 135054958

IUPAC(3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine
SMILESCC[C@H]1ON(c2ccccc2)[C@H](c2ccccc2Cl)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O3/c1-2-15-17(20(21)22)16(13-10-6-7-11-14(13)18)19(23-15)12-8-4-3-5-9-12/h3-11,15-17H,2H2,1H3/t15-,16-,17-/m1/s1
InChIKeyRLBCSXWSCPJCMU-BRWVUGGUSA-N
MW332.79 g/mol
LogP4.26
Rot. Bonds4

About (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine

(3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine (PubChem CID 135054958) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine
PubChem CID135054958
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name(3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine
SMILESCC[C@H]1ON(c2ccccc2)[C@H](c2ccccc2Cl)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O3/c1-2-15-17(20(21)22)16(13-10-6-7-11-14(13)18)19(23-15)12-8-4-3-5-9-12/h3-11,15-17H,2H2,1H3/t15-,16-,17-/m1/s1
InChIKeyRLBCSXWSCPJCMU-BRWVUGGUSA-N
XLogP4.26
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.26
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

(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
CID 101437229
(3R,3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6583676
(3S,3aS,6aR)-3-(2-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6587084
(3S,3aS,6aR)-5-(2-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100877419
(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7344020
(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7344017
(3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423122
(3R,3aR,6aR)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100868114
1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one
CID 101374519
(3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100875269
(3R,3aR,6aS)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98171483
(3S,3aR,6aR)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770558

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine?
The IUPAC name of (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine (CID 135054958) is (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine.
What is the SMILES notation for (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine?
The canonical SMILES for (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine is CC[C@H]1ON(c2ccccc2)[C@H](c2ccccc2Cl)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine?
The InChIKey is RLBCSXWSCPJCMU-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-2-15-17(20(21)22)16(13-10-6-7-11-14(13)18)19(23-15)12-8-4-3-5-9-12/h3-11,15-17H,2H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine?
(3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine has a molecular weight of 332.79 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine is sourced from PubChem (CID 135054958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).