(3S)-3-butan-2-ylmorpholine-2,5-dione

C8H13NO3 — CID 68558922

IUPAC(3S)-3-butan-2-ylmorpholine-2,5-dione
SMILESCCC(C)[C@@H]1NC(=O)COC1=O
InChIInChI=1S/C8H13NO3/c1-3-5(2)7-8(11)12-4-6(10)9-7/h5,7H,3-4H2,1-2H3,(H,9,10)/t5?,7-/m0/s1
InChIKeyUTIKCXKBNDWOIU-MSZQBOFLSA-N
MW171.20 g/mol
LogP0.07
Rot. Bonds2

About (3S)-3-butan-2-ylmorpholine-2,5-dione

(3S)-3-butan-2-ylmorpholine-2,5-dione (PubChem CID 68558922) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (3S)-3-butan-2-ylmorpholine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-butan-2-ylmorpholine-2,5-dione
PubChem CID68558922
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(3S)-3-butan-2-ylmorpholine-2,5-dione
SMILESCCC(C)[C@@H]1NC(=O)COC1=O
InChIInChI=1S/C8H13NO3/c1-3-5(2)7-8(11)12-4-6(10)9-7/h5,7H,3-4H2,1-2H3,(H,9,10)/t5?,7-/m0/s1
InChIKeyUTIKCXKBNDWOIU-MSZQBOFLSA-N
XLogP0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-butan-2-ylmorpholine-2,5-dione?
The IUPAC name of (3S)-3-butan-2-ylmorpholine-2,5-dione (CID 68558922) is (3S)-3-butan-2-ylmorpholine-2,5-dione.
What is the SMILES notation for (3S)-3-butan-2-ylmorpholine-2,5-dione?
The canonical SMILES for (3S)-3-butan-2-ylmorpholine-2,5-dione is CCC(C)[C@@H]1NC(=O)COC1=O.
What is the InChIKey of (3S)-3-butan-2-ylmorpholine-2,5-dione?
The InChIKey is UTIKCXKBNDWOIU-MSZQBOFLSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5(2)7-8(11)12-4-6(10)9-7/h5,7H,3-4H2,1-2H3,(H,9,10)/t5?,7-/m0/s1.
What are the key properties of (3S)-3-butan-2-ylmorpholine-2,5-dione?
(3S)-3-butan-2-ylmorpholine-2,5-dione has a molecular weight of 171.20 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butan-2-ylmorpholine-2,5-dione is sourced from PubChem (CID 68558922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).