6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C18H21NO4 — CID 119175341

IUPAC6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)C1CCOc3ccccc31)CC2
InChIInChI=1S/C18H21NO4/c20-16(13-5-10-23-15-4-2-1-3-12(13)15)19-8-6-18(7-9-19)11-14(18)17(21)22/h1-4,13-14H,5-11H2,(H,21,22)
InChIKeyDRJAJJCROGYOII-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.27
Rot. Bonds2

About 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175341) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175341
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)C1CCOc3ccccc31)CC2
InChIInChI=1S/C18H21NO4/c20-16(13-5-10-23-15-4-2-1-3-12(13)15)19-8-6-18(7-9-19)11-14(18)17(21)22/h1-4,13-14H,5-11H2,(H,21,22)
InChIKeyDRJAJJCROGYOII-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidine-3-carboxylic acid
CID 81127945
(3S)-1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidine-3-carboxylic acid
CID 81120261
2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile
CID 122136948
[4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 80678666
[1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidin-4-yl] hypofluorite
CID 134242940
3,4-dihydro-2H-chromen-4-yl-(4-ethylpiperazin-1-yl)methanone
CID 110647806
1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118373
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 81468969
2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116680981
3,4-dihydro-2H-chromen-4-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63710835
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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175341) is 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)C1CCOc3ccccc31)CC2.
What is the InChIKey of 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is DRJAJJCROGYOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-16(13-5-10-23-15-4-2-1-3-12(13)15)19-8-6-18(7-9-19)11-14(18)17(21)22/h1-4,13-14H,5-11H2,(H,21,22).
What are the key properties of 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).