(2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde

C20H21BrN2O4 — CID 140567788

IUPAC(2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde
SMILESCc1ccc(C[C@@H]([C@H]2NC[C@H](C=O)OC2c2ccc(Br)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C20H21BrN2O4/c1-13-2-4-14(5-3-13)10-18(23(25)26)19-20(27-17(12-24)11-22-19)15-6-8-16(21)9-7-15/h2-9,12,17-20,22H,10-11H2,1H3/t17-,18+,19-,20?/m1/s1
InChIKeyGPHMQBGFZQCESG-BMHONFFRSA-N
MW433.30 g/mol
LogP3.24
Rot. Bonds6

About (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde

(2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde (PubChem CID 140567788) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde.

Molecular Properties

Compound Name(2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde
PubChem CID140567788
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde
SMILESCc1ccc(C[C@@H]([C@H]2NC[C@H](C=O)OC2c2ccc(Br)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C20H21BrN2O4/c1-13-2-4-14(5-3-13)10-18(23(25)26)19-20(27-17(12-24)11-22-19)15-6-8-16(21)9-7-15/h2-9,12,17-20,22H,10-11H2,1H3/t17-,18+,19-,20?/m1/s1
InChIKeyGPHMQBGFZQCESG-BMHONFFRSA-N
XLogP3.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde?
The IUPAC name of (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde (CID 140567788) is (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde.
What is the SMILES notation for (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde?
The canonical SMILES for (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde is Cc1ccc(C[C@@H]([C@H]2NC[C@H](C=O)OC2c2ccc(Br)cc2)[N+](=O)[O-])cc1.
What is the InChIKey of (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde?
The InChIKey is GPHMQBGFZQCESG-BMHONFFRSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-13-2-4-14(5-3-13)10-18(23(25)26)19-20(27-17(12-24)11-22-19)15-6-8-16(21)9-7-15/h2-9,12,17-20,22H,10-11H2,1H3/t17-,18+,19-,20?/m1/s1.
What are the key properties of (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde?
(2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde has a molecular weight of 433.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-6-(4-bromophenyl)-5-[(1S)-2-(4-methylphenyl)-1-nitroethyl]morpholine-2-carbaldehyde is sourced from PubChem (CID 140567788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).