(2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid

C12H21NO5 — CID 125154347

IUPAC(2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid
SMILESCC(C)COCCC(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO5/c1-9(2)8-17-5-3-11(14)13-4-6-18-10(7-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyZIVMMXJJQBQAQI-JTQLQIEISA-N
MW259.30 g/mol
LogP0.36
Rot. Bonds6

About (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid

(2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid (PubChem CID 125154347) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid
PubChem CID125154347
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid
SMILESCC(C)COCCC(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO5/c1-9(2)8-17-5-3-11(14)13-4-6-18-10(7-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyZIVMMXJJQBQAQI-JTQLQIEISA-N
XLogP0.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-4-[3-(2-methylpropoxy)propanoyl]morpholin-2-yl]acetic acid
CID 125152120
4-(5-aminohexanoyl)morpholine-2-carboxylic acid
CID 82852225
4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid
CID 119357821
4-(2-butoxyacetyl)morpholine-2-carboxylic acid
CID 119239275
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-methylpropoxy)propan-1-one;hydrochloride
CID 119410008
4-(4-methylpentanoyl)morpholine-2-carbothioamide
CID 79674672
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]morpholine-2-carboxylic acid
CID 112602092
(2R)-4-(3-cyclobutylpropanoyl)morpholine-2-carboxylic acid
CID 129397543
4-[3-(2,4-dimethylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239122
4-[2-(2,2,2-trifluoroethylamino)acetyl]morpholine-2-carboxylic acid
CID 79261444
4-[methyl(2-propan-2-yloxyethyl)carbamoyl]morpholine-2-carboxylic acid
CID 81061396
4-(3-ethylheptanoyl)morpholine-2-carboxylic acid
CID 119239968

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid (CID 125154347) is (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid is CC(C)COCCC(=O)N1CCO[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid?
The InChIKey is ZIVMMXJJQBQAQI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO5/c1-9(2)8-17-5-3-11(14)13-4-6-18-10(7-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid?
(2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125154347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).