ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one

C16H34N2O3 — CID 143412674

IUPACethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one
SMILESCC.CC.CN1CCOCC1=O.C[C@H]1CC(C)(C)C(=O)N1
InChIInChI=1S/C7H13NO.C5H9NO2.2C2H6/c1-5-4-7(2,3)6(9)8-5;1-6-2-3-8-4-5(6)7;2*1-2/h5H,4H2,1-3H3,(H,8,9);2-4H2,1H3;2*1-2H3/t5-;;;/m0.../s1
InChIKeyZHPIHVHETGHZKE-BHRFRFAJSA-N
MW302.46 g/mol
LogP2.45
Rot. Bonds

About ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one

ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one (PubChem CID 143412674) has the molecular formula C16H34N2O3 and a molecular weight of 302.46 g/mol. Its IUPAC name is ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Nameethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one
PubChem CID143412674
Molecular FormulaC16H34N2O3
Molecular Weight302.46 g/mol
Exact Mass302.26
IUPAC Nameethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one
SMILESCC.CC.CN1CCOCC1=O.C[C@H]1CC(C)(C)C(=O)N1
InChIInChI=1S/C7H13NO.C5H9NO2.2C2H6/c1-5-4-7(2,3)6(9)8-5;1-6-2-3-8-4-5(6)7;2*1-2/h5H,4H2,1-3H3,(H,8,9);2-4H2,1H3;2*1-2H3/t5-;;;/m0.../s1
InChIKeyZHPIHVHETGHZKE-BHRFRFAJSA-N
XLogP2.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(5R)-5-(bromomethyl)-3,3-dimethylpyrrolidin-2-one
CID 124705409
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CID 79469503
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CID 58222536
1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1-methylazepane;1-methyl-1,3-diazinan-2-one;4-methylmorpholin-3-one;3-methyl-1,3-oxazinan-2-one;1-methylpiperazine
CID 161122214
2-(3-oxomorpholin-4-yl)ethanolate
CID 142382646
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CID 165497531
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CID 541282
4-piperidin-4-ylmorpholin-3-one;hydrochloride
CID 53255665

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one?
The IUPAC name of ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one (CID 143412674) is ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one?
The canonical SMILES for ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one is CC.CC.CN1CCOCC1=O.C[C@H]1CC(C)(C)C(=O)N1.
What is the InChIKey of ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one?
The InChIKey is ZHPIHVHETGHZKE-BHRFRFAJSA-N. The full InChI is InChI=1S/C7H13NO.C5H9NO2.2C2H6/c1-5-4-7(2,3)6(9)8-5;1-6-2-3-8-4-5(6)7;2*1-2/h5H,4H2,1-3H3,(H,8,9);2-4H2,1H3;2*1-2H3/t5-;;;/m0.../s1.
What are the key properties of ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one?
ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one has a molecular weight of 302.46 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylmorpholin-3-one;(5S)-3,3,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 143412674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).