2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid

C12H21NO4 — CID 124515405

IUPAC2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid
SMILESCCC(C)(C)C(=O)N1CCO[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-4-12(2,3)11(16)13-5-6-17-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyJJDMFMSRKLGNEG-VIFPVBQESA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds4

About 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid

2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid (PubChem CID 124515405) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid
PubChem CID124515405
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid
SMILESCCC(C)(C)C(=O)N1CCO[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-4-12(2,3)11(16)13-5-6-17-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyJJDMFMSRKLGNEG-VIFPVBQESA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[4-(2,2-dimethylpropanoyl)morpholin-2-yl]acetic acid
CID 66420375
2-[4-(2-amino-2-ethylbutanoyl)morpholin-2-yl]acetic acid
CID 79813878
2-[4-(2,2,4-trimethylpentanoyl)morpholin-2-yl]acetic acid
CID 120687874
2-[4-[2-methyl-2-(2-methylphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248442
2-[4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholin-2-yl]acetic acid
CID 119249045
2-[4-(diethylcarbamoyl)morpholin-2-yl]acetic acid
CID 66435597
1-[(2R)-2-ethylmorpholin-4-yl]-2,2-dimethylpropan-1-one
CID 166684101
2-[4-(2-hydroxy-2-methylbutyl)morpholin-2-yl]acetic acid
CID 114495022
2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)morpholin-2-yl]acetic acid
CID 104829302
2-[4-(2-methyl-2-piperidin-3-ylpropanoyl)morpholin-2-yl]acetic acid
CID 83200057
2-[4-[(2S)-2-aminopropanoyl]morpholin-2-yl]acetic acid
CID 66433437
2-[4-[2-(4-ethylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 119248876

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid (CID 124515405) is 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid is CCC(C)(C)C(=O)N1CCO[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid?
The InChIKey is JJDMFMSRKLGNEG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-12(2,3)11(16)13-5-6-17-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid?
2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 124515405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).