4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid

C18H21NO5 — CID 120686796

IUPAC4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid
SMILESO=C(CCC(=O)N1CCOCC1C(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H21NO5/c20-16(14-5-4-12-2-1-3-13(12)10-14)6-7-17(21)19-8-9-24-11-15(19)18(22)23/h4-5,10,15H,1-3,6-9,11H2,(H,22,23)
InChIKeyQDSFTJYFQIOJLM-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.45
Rot. Bonds5

About 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid

4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid (PubChem CID 120686796) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid
PubChem CID120686796
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid
SMILESO=C(CCC(=O)N1CCOCC1C(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H21NO5/c20-16(14-5-4-12-2-1-3-13(12)10-14)6-7-17(21)19-8-9-24-11-15(19)18(22)23/h4-5,10,15H,1-3,6-9,11H2,(H,22,23)
InChIKeyQDSFTJYFQIOJLM-UHFFFAOYSA-N
XLogP1.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 23337618
4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 119215840
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
(2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 122114947
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 51176792
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-2-carboxylic acid
CID 82183559
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8643190
(3S)-4-[3-[(2R)-oxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
CID 124513489
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 31612331

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid (CID 120686796) is 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid is O=C(CCC(=O)N1CCOCC1C(=O)O)c1ccc2c(c1)CCC2.
What is the InChIKey of 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid?
The InChIKey is QDSFTJYFQIOJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c20-16(14-5-4-12-2-1-3-13(12)10-14)6-7-17(21)19-8-9-24-11-15(19)18(22)23/h4-5,10,15H,1-3,6-9,11H2,(H,22,23).
What are the key properties of 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid?
4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 120686796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).