(3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde

C19H19BrN2O4 — CID 102030956

IUPAC(3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde
SMILESO=C[C@H]1CC[C@H]([C@H](Cc2ccccc2)[N+](=O)[O-])N(c2ccc(Br)cc2)O1
InChIInChI=1S/C19H19BrN2O4/c20-15-6-8-16(9-7-15)21-18(11-10-17(13-23)26-21)19(22(24)25)12-14-4-2-1-3-5-14/h1-9,13,17-19H,10-12H2/t17-,18-,19+/m1/s1
InChIKeySEMXYGDLCOMDKK-QRVBRYPASA-N
MW419.28 g/mol
LogP3.81
Rot. Bonds6

About (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde

(3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde (PubChem CID 102030956) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde.

Molecular Properties

Compound Name(3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde
PubChem CID102030956
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name(3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde
SMILESO=C[C@H]1CC[C@H]([C@H](Cc2ccccc2)[N+](=O)[O-])N(c2ccc(Br)cc2)O1
InChIInChI=1S/C19H19BrN2O4/c20-15-6-8-16(9-7-15)21-18(11-10-17(13-23)26-21)19(22(24)25)12-14-4-2-1-3-5-14/h1-9,13,17-19H,10-12H2/t17-,18-,19+/m1/s1
InChIKeySEMXYGDLCOMDKK-QRVBRYPASA-N
XLogP3.81
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde
CID 58434575
(3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde
CID 58434603
(3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde
CID 58434613
(2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde
CID 140567788
5-benzyl-3-(4-bromophenyl)-1,3-oxazolidine-2-carbaldehyde
CID 174444121
(5S)-3-benzyl-2-oxo-1,3-oxazolidine-5-carbaldehyde
CID 10954695
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-cyclopentyl-3-phenylpropanamide
CID 124583658
4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 50740373
5-(4-bromophenyl)-2-phenyl-1,2-oxazolidine
CID 25023408
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
(5S)-5-[(1R)-1-hydroxy-2-phenylethyl]oxolan-2-one
CID 10867470
ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92698380

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde?
The IUPAC name of (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde (CID 102030956) is (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde.
What is the SMILES notation for (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde?
The canonical SMILES for (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde is O=C[C@H]1CC[C@H]([C@H](Cc2ccccc2)[N+](=O)[O-])N(c2ccc(Br)cc2)O1.
What is the InChIKey of (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde?
The InChIKey is SEMXYGDLCOMDKK-QRVBRYPASA-N. The full InChI is InChI=1S/C19H19BrN2O4/c20-15-6-8-16(9-7-15)21-18(11-10-17(13-23)26-21)19(22(24)25)12-14-4-2-1-3-5-14/h1-9,13,17-19H,10-12H2/t17-,18-,19+/m1/s1.
What are the key properties of (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde?
(3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde has a molecular weight of 419.28 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-2-(4-bromophenyl)-3-[(1S)-1-nitro-2-phenylethyl]oxazinane-6-carbaldehyde is sourced from PubChem (CID 102030956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).