4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid

C21H20N2O5 — CID 22127683

IUPAC4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid
SMILESN#Cc1ccccc1COC1CN(C(=O)O)CCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O5/c22-10-15-3-1-2-4-16(15)12-26-20-11-23(21(24)25)8-7-17(20)14-5-6-18-19(9-14)28-13-27-18/h1-6,9,17,20H,7-8,11-13H2,(H,24,25)
InChIKeyBUVSYWMKYNUAED-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.34
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid

4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid (PubChem CID 22127683) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid
PubChem CID22127683
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid
SMILESN#Cc1ccccc1COC1CN(C(=O)O)CCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O5/c22-10-15-3-1-2-4-16(15)12-26-20-11-23(21(24)25)8-7-17(20)14-5-6-18-19(9-14)28-13-27-18/h1-6,9,17,20H,7-8,11-13H2,(H,24,25)
InChIKeyBUVSYWMKYNUAED-UHFFFAOYSA-N
XLogP3.34
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(bis(benzo(d)(1,3)dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylate
CID 71656212
(4-Benzo[1,3]dioxol-5-yl-4-hydroxy-piperidin-1-yl)-acetic acid cyclohexyl ester
CID 650497
1-(Benzo[d][1,3]dioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol hydrochloride
CID 2874486
Benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 118721894
3-(1,3-Benzodioxol-5-ylmethoxy)-1-chloro-4-(4-fluorophenyl)piperidine
CID 57144289
(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-ol
CID 50960344
1-(1,3-Benzodioxol-5-ylmethoxy)-3-(4-benzyl-1-piperidinyl)-2-propanol
CID 2874487
(2S)-1-[2-(1,3-benzodioxol-5-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97435467
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 118098581
1,1,1-Trifluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 135248738
(3S,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 169714369
(3S,4R)-3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 169725170

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid (CID 22127683) is 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid is N#Cc1ccccc1COC1CN(C(=O)O)CCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid?
The InChIKey is BUVSYWMKYNUAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c22-10-15-3-1-2-4-16(15)12-26-20-11-23(21(24)25)8-7-17(20)14-5-6-18-19(9-14)28-13-27-18/h1-6,9,17,20H,7-8,11-13H2,(H,24,25).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-[(2-cyanophenyl)methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 22127683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).