1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid

C16H19NO4 — CID 154798587

IUPAC1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc3c2COCC3)CC1
InChIInChI=1S/C16H19NO4/c18-15(17-7-4-12(5-8-17)16(19)20)13-3-1-2-11-6-9-21-10-14(11)13/h1-3,12H,4-10H2,(H,19,20)
InChIKeyPJJPBXBGAMKNML-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.70
Rot. Bonds2

About 1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid

1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid (PubChem CID 154798587) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid
PubChem CID154798587
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc3c2COCC3)CC1
InChIInChI=1S/C16H19NO4/c18-15(17-7-4-12(5-8-17)16(19)20)13-3-1-2-11-6-9-21-10-14(11)13/h1-3,12H,4-10H2,(H,19,20)
InChIKeyPJJPBXBGAMKNML-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2,3-dihydro-1H-indene-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610702
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 155958907
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
1-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)piperidine-4-carboxamide
CID 104557882
1-[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]piperidine-4-carboxylic acid
CID 119166332
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(3R)-1-(2-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148963
N-methyl-1-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)piperidine-4-sulfonamide
CID 136545712
1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45341241
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)piperidine-4-carboxylic acid
CID 84614454

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid (CID 154798587) is 1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cccc3c2COCC3)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is PJJPBXBGAMKNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(17-7-4-12(5-8-17)16(19)20)13-3-1-2-11-6-9-21-10-14(11)13/h1-3,12H,4-10H2,(H,19,20).
What are the key properties of 1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid?
1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.70, 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-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 154798587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).