(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

C20H22N2O5 — CID 97211190

IUPAC(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1ccc2c(c1)OCO2)N1CCC(OCc2cccnc2)CC1
InChIInChI=1S/C20H22N2O5/c23-20(24)19(15-3-4-17-18(10-15)27-13-26-17)22-8-5-16(6-9-22)25-12-14-2-1-7-21-11-14/h1-4,7,10-11,16,19H,5-6,8-9,12-13H2,(H,23,24)/t19-/m1/s1
InChIKeyLLDHMKFKCIGTBQ-LJQANCHMSA-N
MW370.41 g/mol
LogP2.62
Rot. Bonds6

About (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid (PubChem CID 97211190) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
PubChem CID97211190
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1ccc2c(c1)OCO2)N1CCC(OCc2cccnc2)CC1
InChIInChI=1S/C20H22N2O5/c23-20(24)19(15-3-4-17-18(10-15)27-13-26-17)22-8-5-16(6-9-22)25-12-14-2-1-7-21-11-14/h1-4,7,10-11,16,19H,5-6,8-9,12-13H2,(H,23,24)/t19-/m1/s1
InChIKeyLLDHMKFKCIGTBQ-LJQANCHMSA-N
XLogP2.62
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
CID 72859374
1-(4-phenylmethoxypiperidin-1-yl)-2-pyridin-3-ylethanone
CID 70721630
N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide
CID 87916970
(3-propan-2-yl-1,2-oxazol-5-yl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70738411
3,4-dihydro-2H-chromen-3-yl-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70773170
N-[(2S)-2-(dimethylamino)butyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
CID 125447753
(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(2-methylpropyl)-N-(pyridin-3-ylmethyl)acetamide
CID 126428469
(5-phenyl-1,2-oxazol-3-yl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70742097
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099
1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470213
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
CID 97201372
N-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
CID 125443225

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid (CID 97211190) is (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid is O=C(O)[C@@H](c1ccc2c(c1)OCO2)N1CCC(OCc2cccnc2)CC1.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid?
The InChIKey is LLDHMKFKCIGTBQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N2O5/c23-20(24)19(15-3-4-17-18(10-15)27-13-26-17)22-8-5-16(6-9-22)25-12-14-2-1-7-21-11-14/h1-4,7,10-11,16,19H,5-6,8-9,12-13H2,(H,23,24)/t19-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid?
(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid has a molecular weight of 370.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid is sourced from PubChem (CID 97211190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).