(3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine

C12H16N2O3 — CID 10421612

IUPAC(3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine
SMILESC[C@@H]1ON(Cc2ccccc2)[C@@H](C)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-9-12(14(15)16)10(2)17-13(9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12+/m0/s1
InChIKeyHTUXOXBJAUJAFL-JBLDHEPKSA-N
MW236.27 g/mol
LogP1.86
Rot. Bonds3

About (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine

(3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine (PubChem CID 10421612) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine
PubChem CID10421612
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine
SMILESC[C@@H]1ON(Cc2ccccc2)[C@@H](C)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-9-12(14(15)16)10(2)17-13(9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12+/m0/s1
InChIKeyHTUXOXBJAUJAFL-JBLDHEPKSA-N
XLogP1.86
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.86
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

(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98176114
1-benzyl-5-methyl-4-nitroazepan-3-ol
CID 11680540
(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine
CID 10037741
(3R,4R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 12982841
(3R)-2-benzyl-3-methyl-1,2-oxazolidin-5-one
CID 13358936
benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate
CID 102416371
(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione
CID 88671759
(3R,4R)-2,4-dibenzyl-3,4-dimethyl-1,2-oxazolidin-5-one
CID 58426099
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90405960
(3R,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90406724

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine?
The IUPAC name of (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine (CID 10421612) is (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine.
What is the SMILES notation for (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine?
The canonical SMILES for (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine is C[C@@H]1ON(Cc2ccccc2)[C@@H](C)[C@H]1[N+](=O)[O-].
What is the InChIKey of (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine?
The InChIKey is HTUXOXBJAUJAFL-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-12(14(15)16)10(2)17-13(9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12+/m0/s1.
What are the key properties of (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine?
(3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine has a molecular weight of 236.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-benzyl-3,5-dimethyl-4-nitro-1,2-oxazolidine is sourced from PubChem (CID 10421612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).