2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid

C14H18ClNO5 — CID 102659926

IUPAC2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCOc1cc(Cl)cc(CN2CC(C)(OCC(=O)O)C2)c1O
InChIInChI=1S/C14H18ClNO5/c1-14(21-6-12(17)18)7-16(8-14)5-9-3-10(15)4-11(20-2)13(9)19/h3-4,19H,5-8H2,1-2H3,(H,17,18)
InChIKeyOMOGAAITRKESMW-UHFFFAOYSA-N
MW315.75 g/mol
LogP1.73
Rot. Bonds6

About 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659926) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659926
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCOc1cc(Cl)cc(CN2CC(C)(OCC(=O)O)C2)c1O
InChIInChI=1S/C14H18ClNO5/c1-14(21-6-12(17)18)7-16(8-14)5-9-3-10(15)4-11(20-2)13(9)19/h3-4,19H,5-8H2,1-2H3,(H,17,18)
InChIKeyOMOGAAITRKESMW-UHFFFAOYSA-N
XLogP1.73
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659248
4-chloro-2-methoxy-6-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]phenol
CID 104666562
2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 106792610
4-chloro-2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenol
CID 104640025
2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659996
2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 104667211
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657796
2-[[4-(2-aminoethyl)piperidin-1-yl]methyl]-4-chloro-6-methoxyphenol
CID 104666523
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
2-[3-methyl-1-(naphthalen-2-ylmethyl)azetidin-3-yl]oxyacetic acid
CID 102659870
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659926) is 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is COc1cc(Cl)cc(CN2CC(C)(OCC(=O)O)C2)c1O.
What is the InChIKey of 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is OMOGAAITRKESMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-14(21-6-12(17)18)7-16(8-14)5-9-3-10(15)4-11(20-2)13(9)19/h3-4,19H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 315.75 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).