tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate

C18H24ClNO4 — CID 155765993

IUPACtert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
SMILESCC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C18H24ClNO4/c1-12(21)16-10-20(17(22)24-18(2,3)4)15(11-23-16)9-13-5-7-14(19)8-6-13/h5-8,15-16H,9-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyZVWCSURNQOONFH-JKSUJKDBSA-N
MW353.85 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate

tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate (PubChem CID 155765993) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
PubChem CID155765993
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Nametert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
SMILESCC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C18H24ClNO4/c1-12(21)16-10-20(17(22)24-18(2,3)4)15(11-23-16)9-13-5-7-14(19)8-6-13/h5-8,15-16H,9-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyZVWCSURNQOONFH-JKSUJKDBSA-N
XLogP3.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
CID 169321024
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate
CID 160778510
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholine-4-carboxylate
CID 155577150
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane
CID 155577146
magnesium;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-hydroxypropan-2-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate;carbanide;oxolane;bromide
CID 160980346
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2-oxopiperidin-1-yl)methyl]morpholine-4-carboxylate
CID 155765936
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 162111328
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate (CID 155765993) is tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate is CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate?
The InChIKey is ZVWCSURNQOONFH-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-12(21)16-10-20(17(22)24-18(2,3)4)15(11-23-16)9-13-5-7-14(19)8-6-13/h5-8,15-16H,9-11H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate?
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 155765993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).