1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid

C17H21NO4 — CID 122118373

IUPAC1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C2CCOc3ccccc32)C1
InChIInChI=1S/C17H21NO4/c1-11-8-12(17(20)21)10-18(9-11)16(19)14-6-7-22-15-5-3-2-4-13(14)15/h2-5,11-12,14H,6-10H2,1H3,(H,20,21)
InChIKeyDBSHIQYBDLKEMJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.12
Rot. Bonds2

About 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid

1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118373) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122118373
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C2CCOc3ccccc32)C1
InChIInChI=1S/C17H21NO4/c1-11-8-12(17(20)21)10-18(9-11)16(19)14-6-7-22-15-5-3-2-4-13(14)15/h2-5,11-12,14H,6-10H2,1H3,(H,20,21)
InChIKeyDBSHIQYBDLKEMJ-UHFFFAOYSA-N
XLogP2.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.12
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
(3-amino-4-methylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 103575894
2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116680981
[(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
3,4-dihydro-2H-chromen-4-yl-(4-ethylpiperazin-1-yl)methanone
CID 110647806
6-(3,4-dihydro-2H-chromene-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175341
2-[(2S)-4-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133990
3,4-dihydro-2H-chromen-4-yl-(3-methylcyclohexyl)methanone
CID 65407202
[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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid (CID 122118373) is 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)C2CCOc3ccccc32)C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DBSHIQYBDLKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-8-12(17(20)21)10-18(9-11)16(19)14-6-7-22-15-5-3-2-4-13(14)15/h2-5,11-12,14H,6-10H2,1H3,(H,20,21).
What are the key properties of 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?
1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).