3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde

C22H24BrNO3 — CID 174631407

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde
SMILESCC(=O)CC1(c2ccccc2)CNC([C@@H](C)c2ccc(Br)cc2)C(C=O)O1
InChIInChI=1S/C22H24BrNO3/c1-15(26)12-22(18-6-4-3-5-7-18)14-24-21(20(13-25)27-22)16(2)17-8-10-19(23)11-9-17/h3-11,13,16,20-21,24H,12,14H2,1-2H3/t16-,20?,21?,22?/m0/s1
InChIKeyHBMMCBHNJRCPLY-XQDFYDKTSA-N
MW430.34 g/mol
LogP3.98
Rot. Bonds6

About 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde

3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde (PubChem CID 174631407) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde
PubChem CID174631407
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde
SMILESCC(=O)CC1(c2ccccc2)CNC([C@@H](C)c2ccc(Br)cc2)C(C=O)O1
InChIInChI=1S/C22H24BrNO3/c1-15(26)12-22(18-6-4-3-5-7-18)14-24-21(20(13-25)27-22)16(2)17-8-10-19(23)11-9-17/h3-11,13,16,20-21,24H,12,14H2,1-2H3/t16-,20?,21?,22?/m0/s1
InChIKeyHBMMCBHNJRCPLY-XQDFYDKTSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde (CID 174631407) is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde is CC(=O)CC1(c2ccccc2)CNC([C@@H](C)c2ccc(Br)cc2)C(C=O)O1.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde?
The InChIKey is HBMMCBHNJRCPLY-XQDFYDKTSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-15(26)12-22(18-6-4-3-5-7-18)14-24-21(20(13-25)27-22)16(2)17-8-10-19(23)11-9-17/h3-11,13,16,20-21,24H,12,14H2,1-2H3/t16-,20?,21?,22?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde?
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde has a molecular weight of 430.34 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde is sourced from PubChem (CID 174631407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).