1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

C21H23NO4 — CID 66547107

IUPAC1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H23NO4/c23-21(24)17-9-11-22(12-10-17)13-15-5-7-16(8-6-15)20-14-25-18-3-1-2-4-19(18)26-20/h1-8,17,20H,9-14H2,(H,23,24)/t20-/m1/s1
InChIKeyMUKBVXXQQUJGNF-HXUWFJFHSA-N
MW353.42 g/mol
LogP3.50
Rot. Bonds4

About 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 66547107) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID66547107
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H23NO4/c23-21(24)17-9-11-22(12-10-17)13-15-5-7-16(8-6-15)20-14-25-18-3-1-2-4-19(18)26-20/h1-8,17,20H,9-14H2,(H,23,24)/t20-/m1/s1
InChIKeyMUKBVXXQQUJGNF-HXUWFJFHSA-N
XLogP3.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
CID 77137132
N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide
CID 154038971
[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea
CID 66547786
(2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169438113
1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine
CID 129107711
4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
CID 78164760
N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide
CID 66547789
4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoic acid;methyl 4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoate
CID 159934450
potassium;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone;hydride
CID 159497696
8-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 78164155
[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate
CID 129094939
potassium;1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;hydride;methane
CID 157280220

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 66547107) is 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1.
What is the InChIKey of 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is MUKBVXXQQUJGNF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23NO4/c23-21(24)17-9-11-22(12-10-17)13-15-5-7-16(8-6-15)20-14-25-18-3-1-2-4-19(18)26-20/h1-8,17,20H,9-14H2,(H,23,24)/t20-/m1/s1.
What are the key properties of 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66547107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).