(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one

C18H25BrN2O3 — CID 92573477

IUPAC(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one
SMILESCC(=O)[C@@H]([C@H](c1ccc(Br)cc1)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C18H25BrN2O3/c1-14(22)17(20-6-10-23-11-7-20)18(21-8-12-24-13-9-21)15-2-4-16(19)5-3-15/h2-5,17-18H,6-13H2,1H3/t17-,18-/m0/s1
InChIKeyRGIWWANGNSOXSZ-ROUUACIJSA-N
MW397.31 g/mol
LogP2.11
Rot. Bonds5

About (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one

(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one (PubChem CID 92573477) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one
PubChem CID92573477
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Name(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one
SMILESCC(=O)[C@@H]([C@H](c1ccc(Br)cc1)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C18H25BrN2O3/c1-14(22)17(20-6-10-23-11-7-20)18(21-8-12-24-13-9-21)15-2-4-16(19)5-3-15/h2-5,17-18H,6-13H2,1H3/t17-,18-/m0/s1
InChIKeyRGIWWANGNSOXSZ-ROUUACIJSA-N
XLogP2.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
CID 680065
(2R)-2-(4-bromophenyl)-2-morpholin-4-ylacetic acid
CID 93297485
(2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile
CID 26793545
ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
CID 680324
(3R,4R)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-morpholin-4-yl-4-phenylbutan-2-one
CID 92643613
(2S,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1192804
(2R,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1192806
1-(4-bromophenyl)-2-morpholin-4-ylpropan-1-amine
CID 91515805
(2R)-2-(4-bromophenyl)-2-(hydroxyamino)-1-morpholin-4-ylethanone
CID 125484130
(2R,3S)-1-(furan-2-yl)-3-(4-methylsulfanylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1178089
(2S,3S)-2,3-dimorpholin-4-yl-3-phenyl-1-(3-propan-2-ylphenyl)propan-1-one
CID 92573632
(2R)-2-(4-bromophenyl)-2-morpholin-4-ylacetonitrile
CID 703306

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one?
The IUPAC name of (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one (CID 92573477) is (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one.
What is the SMILES notation for (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one?
The canonical SMILES for (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one is CC(=O)[C@@H]([C@H](c1ccc(Br)cc1)N1CCOCC1)N1CCOCC1.
What is the InChIKey of (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one?
The InChIKey is RGIWWANGNSOXSZ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-14(22)17(20-6-10-23-11-7-20)18(21-8-12-24-13-9-21)15-2-4-16(19)5-3-15/h2-5,17-18H,6-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one?
(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one has a molecular weight of 397.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one is sourced from PubChem (CID 92573477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).