(3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione

C8H13NO3 — CID 10953974

IUPAC(3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)OC1=O
InChIInChI=1S/C8H13NO3/c1-4(2)6-8(11)12-5(3)7(10)9-6/h4-6H,1-3H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyCACOEUFPTVKTDQ-WDSKDSINSA-N
MW171.20 g/mol
LogP0.07
Rot. Bonds1

About (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione

(3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione (PubChem CID 10953974) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione
PubChem CID10953974
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)OC1=O
InChIInChI=1S/C8H13NO3/c1-4(2)6-8(11)12-5(3)7(10)9-6/h4-6H,1-3H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyCACOEUFPTVKTDQ-WDSKDSINSA-N
XLogP0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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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Related Compounds

5,6-Dimethylmorpholine-2,3-dione
CID 3469206
ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762
N-acetylvaline isopropyl ester
CID 14179079
3-Isopropylmorpholine-2,5-dione
CID 45096033
6-(Propan-2-yl)-3-methyl-morpholine-2,5-dione
CID 86169632
N-acetyl-dl-valine ethyl ester
CID 12258761
Methyl 2-(2-hydroxypropanoylamino)-3-methylbutanoate
CID 73120908
(3s,6r)-3,6-Di(propan-2-yl)-4-methyl-morpholine-2,5-dione
CID 45097321
4-Methyl-3,6-diisopropyl-2,5-diketomorpholine
CID 557777
(3S)-3-propan-2-ylmorpholine-2,5-dione
CID 10997296
3,6-Dimethylmorpholine-2,5-dione
CID 14972414
3-Isobutylmorpholine-2,5-dione
CID 19373527

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione?
The IUPAC name of (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione (CID 10953974) is (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione?
The canonical SMILES for (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione is CC(C)[C@@H]1NC(=O)[C@H](C)OC1=O.
What is the InChIKey of (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione?
The InChIKey is CACOEUFPTVKTDQ-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4(2)6-8(11)12-5(3)7(10)9-6/h4-6H,1-3H3,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione?
(3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione has a molecular weight of 171.20 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-methyl-3-propan-2-ylmorpholine-2,5-dione is sourced from PubChem (CID 10953974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).