tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate

C20H29NO4 — CID 67716572

IUPACtert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate
SMILESCCC(C)C1COC(Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-14(2)16-13-24-17(12-15-10-8-7-9-11-15)18(22)21(16)19(23)25-20(3,4)5/h7-11,14,16-17H,6,12-13H2,1-5H3
InChIKeyJWYRGGVSRPKCSB-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate

tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate (PubChem CID 67716572) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate
PubChem CID67716572
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate
SMILESCCC(C)C1COC(Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-14(2)16-13-24-17(12-15-10-8-7-9-11-15)18(22)21(16)19(23)25-20(3,4)5/h7-11,14,16-17H,6,12-13H2,1-5H3
InChIKeyJWYRGGVSRPKCSB-UHFFFAOYSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,5S)-5-[(2S)-butan-2-yl]-3-oxo-2-propan-2-ylmorpholine-4-carboxylate
CID 70269516
tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate
CID 15235156
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176826601
tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
2-benzyl-5-[(2S)-butan-2-yl]morpholin-3-one
CID 67677490
tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate
CID 102237352
tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate
CID 153378685
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate (CID 67716572) is tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate is CCC(C)C1COC(Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate?
The InChIKey is JWYRGGVSRPKCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-14(2)16-13-24-17(12-15-10-8-7-9-11-15)18(22)21(16)19(23)25-20(3,4)5/h7-11,14,16-17H,6,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate?
tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate has a molecular weight of 347.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate is sourced from PubChem (CID 67716572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).