3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione

C12H21NO3 — CID 558283

IUPAC3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
SMILESCCC(C)C1C(=O)OC(C(C)C)C(=O)N1C
InChIInChI=1S/C12H21NO3/c1-6-8(4)9-12(15)16-10(7(2)3)11(14)13(9)5/h7-10H,6H2,1-5H3
InChIKeyONIMTCSWGFMARW-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.44
Rot. Bonds3

About 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione

3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione (PubChem CID 558283) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
PubChem CID558283
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
SMILESCCC(C)C1C(=O)OC(C(C)C)C(=O)N1C
InChIInChI=1S/C12H21NO3/c1-6-8(4)9-12(15)16-10(7(2)3)11(14)13(9)5/h7-10H,6H2,1-5H3
InChIKeyONIMTCSWGFMARW-UHFFFAOYSA-N
XLogP1.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Enniatin A
CID 57339252
Enniatin B1
CID 11262300
Enniatin A1
CID 57339253
Ethyl 1-(2-ethoxy-2-oxoacetyl)piperidine-4-carboxylate
CID 5185709
(3s,6r,9s,12r,15s,18r)-3,6,9,12,18-Pentaisopropyl-4,10,16-trimethyl-15-sec-butyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 467499
Enniatin-B1
CID 177097
cyclo[DL-OVal-DL-N(Me)Val-DL-OVal-DL-N(Me)xiIle-DL-OVal-DL-N(Me)xiIle]
CID 15609856
NCGC00347566-02_C34H59N3O9_1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 4,10,16-trimethyl-3,6,9,12,18-pentakis(1-methylethyl)-15-[(1S)-1-methylpropyl]-, (3S,6R,9S,12R,15S,18R)-
CID 95223186
Methyl 1-[ethoxy(oxo)acetyl]-4-piperidinecarboxylate
CID 2162118
cyclo[D-OVal-N(Me)xiIle-D-OVal-N(Me)xiIle-D-OVal-N(Me)xiIle]
CID 12309475
cyclo[D-OAla-N(Me)xiIle-D-OAla-N(Me)xiIle-D-OAla-N(Me)xiIle]
CID 9808756
cyclo[DL-N(Me)Leu-DL-OVal-DL-N(Me)xiIle-DL-OVal-DL-N(Me)xiIle-DL-OVal]
CID 73091962

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione?
The IUPAC name of 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione (CID 558283) is 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione is CCC(C)C1C(=O)OC(C(C)C)C(=O)N1C.
What is the InChIKey of 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione?
The InChIKey is ONIMTCSWGFMARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-8(4)9-12(15)16-10(7(2)3)11(14)13(9)5/h7-10H,6H2,1-5H3.
What are the key properties of 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione?
3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione has a molecular weight of 227.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-methyl-6-propan-2-ylmorpholine-2,5-dione is sourced from PubChem (CID 558283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).