2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid

C16H19NO4 — CID 116680981

IUPAC2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)C2CCOc3ccccc32)C1
InChIInChI=1S/C16H19NO4/c1-10(16(19)20)11-8-17(9-11)15(18)13-6-7-21-14-5-3-2-4-12(13)14/h2-5,10-11,13H,6-9H2,1H3,(H,19,20)
InChIKeyMWSDLTNWNOGHOU-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.73
Rot. Bonds3

About 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid

2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid (PubChem CID 116680981) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid
PubChem CID116680981
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)C2CCOc3ccccc32)C1
InChIInChI=1S/C16H19NO4/c1-10(16(19)20)11-8-17(9-11)15(18)13-6-7-21-14-5-3-2-4-12(13)14/h2-5,10-11,13H,6-9H2,1H3,(H,19,20)
InChIKeyMWSDLTNWNOGHOU-UHFFFAOYSA-N
XLogP1.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116681616
(3-amino-4-methylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 103575894
1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118373
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 120748454
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 81468969
(3S)-1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidine-3-carboxylic acid
CID 81120261
(3R)-1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidine-3-carboxylic acid
CID 81127945
3,4-dihydro-2H-chromen-4-yl-(4-ethylpiperazin-1-yl)methanone
CID 110647806
2-[(2S)-4-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133990
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 55228016
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124556473
[1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidin-4-yl] hypofluorite
CID 134242940

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid (CID 116680981) is 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)C2CCOc3ccccc32)C1.
What is the InChIKey of 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid?
The InChIKey is MWSDLTNWNOGHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(16(19)20)11-8-17(9-11)15(18)13-6-7-21-14-5-3-2-4-12(13)14/h2-5,10-11,13H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid?
2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116680981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).