tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate

C13H23NO4 — CID 15235156

IUPACtert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate
SMILESCCC(C)[C@H]1COCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-9(2)10-7-17-8-11(15)14(10)12(16)18-13(3,4)5/h9-10H,6-8H2,1-5H3/t9?,10-/m1/s1
InChIKeyMPVMIOUSVTTYEW-QVDQXJPCSA-N
MW257.33 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate

tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate (PubChem CID 15235156) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate
PubChem CID15235156
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate
SMILESCCC(C)[C@H]1COCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-9(2)10-7-17-8-11(15)14(10)12(16)18-13(3,4)5/h9-10H,6-8H2,1-5H3/t9?,10-/m1/s1
InChIKeyMPVMIOUSVTTYEW-QVDQXJPCSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.19
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
(5R)-5-butan-2-yl-4-propan-2-ylmorpholin-3-one
CID 176934125
tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate
CID 67716572
tert-butyl 4-[(2R)-butan-2-yl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 135074460
tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxomorpholine-4-carboxylate
CID 77297161
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl (4R)-6-oxo-4-propan-2-yl-1,3-oxazinane-3-carboxylate
CID 102085083

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate (CID 15235156) is tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate is CCC(C)[C@H]1COCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate?
The InChIKey is MPVMIOUSVTTYEW-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-9(2)10-7-17-8-11(15)14(10)12(16)18-13(3,4)5/h9-10H,6-8H2,1-5H3/t9?,10-/m1/s1.
What are the key properties of tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate?
tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate is sourced from PubChem (CID 15235156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).