3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid

C12H21NO4 — CID 117008445

IUPAC3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid
SMILESCC(C)CCN1CCOC(CCC(=O)O)C1=O
InChIInChI=1S/C12H21NO4/c1-9(2)5-6-13-7-8-17-10(12(13)16)3-4-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeySYBLAIPRERSQSO-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds6

About 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid

3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid (PubChem CID 117008445) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid
PubChem CID117008445
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid
SMILESCC(C)CCN1CCOC(CCC(=O)O)C1=O
InChIInChI=1S/C12H21NO4/c1-9(2)5-6-13-7-8-17-10(12(13)16)3-4-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeySYBLAIPRERSQSO-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylaminomethyl)-4-(3-methylbutyl)morpholin-3-one
CID 117008575
3-[4-(3-methylbutyl)-5-oxomorpholin-2-yl]propanoic acid
CID 112514515
2-(2-hydroxyethyl)-4-pentylmorpholin-3-one
CID 117008383
2-[4-(2-nitrosoethyl)-3-oxomorpholin-2-yl]acetic acid
CID 144688220
ethane;3-[(2R)-4-methylmorpholin-2-yl]propanoic acid
CID 145006678
3-hydroxy-1-(3-methylbutyl)piperidin-2-one
CID 117014091
4-(3-methylbutyl)morpholin-3-one
CID 58222536
2-[(2R)-3-oxo-2-prop-2-enylmorpholin-4-yl]acetic acid
CID 144688131
2-[(2S)-2-ethyl-3-oxomorpholin-4-yl]acetamide
CID 7629072
(2R)-4-ethyl-2-methyl-9-(3-methylbutyl)-1-oxa-4,9-diazacycloundecan-3-one
CID 137390831
3-[3-methyl-4-(2-methylpropyl)-2-oxoimidazolidin-1-yl]propanoic acid
CID 116982030
3-[(2S)-4-ethylmorpholin-2-yl]propanoic acid
CID 95426355

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid?
The IUPAC name of 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid (CID 117008445) is 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid is CC(C)CCN1CCOC(CCC(=O)O)C1=O.
What is the InChIKey of 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid?
The InChIKey is SYBLAIPRERSQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-9(2)5-6-13-7-8-17-10(12(13)16)3-4-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid?
3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutyl)-3-oxomorpholin-2-yl]propanoic acid is sourced from PubChem (CID 117008445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).