2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid

C14H17Cl2NO4 — CID 65065574

IUPAC2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C14H17Cl2NO4/c15-10-5-9(14(20)12(16)6-10)7-17-3-1-11(2-4-17)21-8-13(18)19/h5-6,11,20H,1-4,7-8H2,(H,18,19)
InChIKeyXBGOXOGKMIVOAC-UHFFFAOYSA-N
MW334.20 g/mol
LogP2.76
Rot. Bonds5

About 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid

2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid (PubChem CID 65065574) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
PubChem CID65065574
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C14H17Cl2NO4/c15-10-5-9(14(20)12(16)6-10)7-17-3-1-11(2-4-17)21-8-13(18)19/h5-6,11,20H,1-4,7-8H2,(H,18,19)
InChIKeyXBGOXOGKMIVOAC-UHFFFAOYSA-N
XLogP2.76
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminopiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 29009288
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid
CID 167819970
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65069785
2-[(4-tert-butylpiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 82986743
2,4-dichloro-6-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80551519
2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
2-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065719
2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82977282
2-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63870230
2-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63904119

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid (CID 65065574) is 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1.
What is the InChIKey of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is XBGOXOGKMIVOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c15-10-5-9(14(20)12(16)6-10)7-17-3-1-11(2-4-17)21-8-13(18)19/h5-6,11,20H,1-4,7-8H2,(H,18,19).
What are the key properties of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 334.20 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 65065574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).