(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane

C13H18N2O3 — CID 23660249

IUPAC(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane
SMILESCC(C)[C@H]1CCO[C@@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C13H18N2O3/c1-9(2)12-7-8-18-13(14-12)10-3-5-11(6-4-10)15(16)17/h3-6,9,12-14H,7-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyQWBDAFSFMLKXKQ-OLZOCXBDSA-N
MW250.30 g/mol
LogP2.63
Rot. Bonds3

About (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane

(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane (PubChem CID 23660249) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane.

Molecular Properties

Compound Name(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane
PubChem CID23660249
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane
SMILESCC(C)[C@H]1CCO[C@@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C13H18N2O3/c1-9(2)12-7-8-18-13(14-12)10-3-5-11(6-4-10)15(16)17/h3-6,9,12-14H,7-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyQWBDAFSFMLKXKQ-OLZOCXBDSA-N
XLogP2.63
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(2S,4R)-4-fluoro-2-(4-nitrophenyl)oxane
CID 25058582
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
[(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol
CID 102046369
3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane
CID 139990623
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
(2R)-4-tert-butyl-2-(4-nitrophenyl)morpholine
CID 67353124
2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 596509
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
5,5-dimethyl-2-(4-nitrophenyl)morpholine
CID 154639657
4-methyl-6-(4-nitrophenyl)-5-(oxomethylidene)-1,3-diazinan-2-one
CID 57140644

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane?
The IUPAC name of (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane (CID 23660249) is (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane.
What is the SMILES notation for (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane?
The canonical SMILES for (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane is CC(C)[C@H]1CCO[C@@H](c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane?
The InChIKey is QWBDAFSFMLKXKQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)12-7-8-18-13(14-12)10-3-5-11(6-4-10)15(16)17/h3-6,9,12-14H,7-8H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane?
(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane has a molecular weight of 250.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane is sourced from PubChem (CID 23660249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).