2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid

C16H19NO6 — CID 95712931

IUPAC2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCOC[C@H]2CC(=O)O)o1
InChIInChI=1S/C16H19NO6/c1-16(2,21)6-5-12-3-4-13(23-12)15(20)17-7-8-22-10-11(17)9-14(18)19/h3-4,11,21H,7-10H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyFGDILEYBJMEXHF-LLVKDONJSA-N
MW321.33 g/mol
LogP0.72
Rot. Bonds3

About 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid

2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid (PubChem CID 95712931) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid
PubChem CID95712931
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCOC[C@H]2CC(=O)O)o1
InChIInChI=1S/C16H19NO6/c1-16(2,21)6-5-12-3-4-13(23-12)15(20)17-7-8-22-10-11(17)9-14(18)19/h3-4,11,21H,7-10H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyFGDILEYBJMEXHF-LLVKDONJSA-N
XLogP0.72
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid with MolForge

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Related Compounds

N-cyclopropyl-2-[(3S)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetamide
CID 95870461
N-cyclopropyl-2-[4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetamide
CID 56895514
2-[(3S)-4-(pyridine-4-carbonyl)morpholin-3-yl]acetic acid
CID 124572359
[1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 91837500
2-[4-(2-bromo-3-methylbenzoyl)morpholin-3-yl]acetic acid
CID 107981509
2-[4-(6-oxo-1H-pyridine-2-carbonyl)morpholin-3-yl]acetic acid
CID 114040095
2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 124572821
2-[4-(2-fluoro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 56892320
2-[(3R)-4-[4-(phenoxymethyl)benzoyl]morpholin-3-yl]acetic acid
CID 129469768
2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
CID 107971589
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane
CID 90485120
2-[4-(2,5-dihydroxybenzoyl)morpholin-3-yl]acetic acid
CID 107721744

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid (CID 95712931) is 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid is CC(C)(O)C#Cc1ccc(C(=O)N2CCOC[C@H]2CC(=O)O)o1.
What is the InChIKey of 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid?
The InChIKey is FGDILEYBJMEXHF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19NO6/c1-16(2,21)6-5-12-3-4-13(23-12)15(20)17-7-8-22-10-11(17)9-14(18)19/h3-4,11,21H,7-10H2,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid?
2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid has a molecular weight of 321.33 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 95712931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).