2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid

C15H18ClNO5 — CID 166274359

IUPAC2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1CCN(Cc2c(Cl)ccc3c2OCO3)CC1
InChIInChI=1S/C15H18ClNO5/c16-11-1-2-12-14(22-8-21-12)10(11)7-17-5-3-9(4-6-17)13(18)15(19)20/h1-2,9,13,18H,3-8H2,(H,19,20)
InChIKeyWWLIDSJJHQFUDG-UHFFFAOYSA-N
MW327.76 g/mol
LogP1.73
Rot. Bonds4

About 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid

2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid (PubChem CID 166274359) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid
PubChem CID166274359
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1CCN(Cc2c(Cl)ccc3c2OCO3)CC1
InChIInChI=1S/C15H18ClNO5/c16-11-1-2-12-14(22-8-21-12)10(11)7-17-5-3-9(4-6-17)13(18)15(19)20/h1-2,9,13,18H,3-8H2,(H,19,20)
InChIKeyWWLIDSJJHQFUDG-UHFFFAOYSA-N
XLogP1.73
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(2,6-dichlorophenyl)acetyl]piperidin-4-yl]-2-hydroxyacetic acid
CID 146102267
1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 82183313
N-(1,3-benzodioxol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921459
2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid
CID 117329355
2-hydroxy-2-[1-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperidin-4-yl]acetic acid
CID 166282924
2-[1-[(2-chloro-1-benzofuran-3-yl)methyl]piperidin-4-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 126800691
(2S)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129489011
N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
CID 42423387
1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]cyclopropan-1-amine
CID 117324426
(4-benzylpiperazin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9402325
1-[1-[(2-chloro-6-ethylphenyl)methyl]piperidin-4-yl]ethanamine
CID 120838218
(2R)-2-hydroxy-2-[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 129490248

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid (CID 166274359) is 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid is O=C(O)C(O)C1CCN(Cc2c(Cl)ccc3c2OCO3)CC1.
What is the InChIKey of 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid?
The InChIKey is WWLIDSJJHQFUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5/c16-11-1-2-12-14(22-8-21-12)10(11)7-17-5-3-9(4-6-17)13(18)15(19)20/h1-2,9,13,18H,3-8H2,(H,19,20).
What are the key properties of 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid?
2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid has a molecular weight of 327.76 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 166274359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).