2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid

C16H21N3O5 — CID 155601073

IUPAC2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(O)cccc1OC1CN(C(=O)CC2CNCCN2)C1
InChIInChI=1S/C16H21N3O5/c20-12-2-1-3-13(15(12)16(22)23)24-11-8-19(9-11)14(21)6-10-7-17-4-5-18-10/h1-3,10-11,17-18,20H,4-9H2,(H,22,23)
InChIKeyUFOYZEHWJZHCFX-UHFFFAOYSA-N
MW335.36 g/mol
LogP-0.37
Rot. Bonds5

About 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid

2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid (PubChem CID 155601073) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid
PubChem CID155601073
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(O)cccc1OC1CN(C(=O)CC2CNCCN2)C1
InChIInChI=1S/C16H21N3O5/c20-12-2-1-3-13(15(12)16(22)23)24-11-8-19(9-11)14(21)6-10-7-17-4-5-18-10/h1-3,10-11,17-18,20H,4-9H2,(H,22,23)
InChIKeyUFOYZEHWJZHCFX-UHFFFAOYSA-N
XLogP-0.37
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-6-[1-(2-piperidin-3-ylacetyl)azetidin-3-yl]oxybenzoic acid
CID 155601083
2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 155601035
2-hydroxy-6-[1-[2-[(2S)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 164883501
2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
CID 155601076
2-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
CID 155601077
2-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
CID 155601075
2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid
CID 175080867
2-hydroxy-7-[1-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159458057
7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 150877870
disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
CID 169053735
2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
CID 155601036
2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol
CID 21338454

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid (CID 155601073) is 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid is O=C(O)c1c(O)cccc1OC1CN(C(=O)CC2CNCCN2)C1.
What is the InChIKey of 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid?
The InChIKey is UFOYZEHWJZHCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c20-12-2-1-3-13(15(12)16(22)23)24-11-8-19(9-11)14(21)6-10-7-17-4-5-18-10/h1-3,10-11,17-18,20H,4-9H2,(H,22,23).
What are the key properties of 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid?
2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid has a molecular weight of 335.36 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 155601073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).