4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid

C14H17NO5 — CID 115438410

IUPAC4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cccc(O)c1
InChIInChI=1S/C14H17NO5/c16-11-3-1-2-10(8-11)12(17)15-9-14(13(18)19)4-6-20-7-5-14/h1-3,8,16H,4-7,9H2,(H,15,17)(H,18,19)
InChIKeyIOAUROJSKXYABJ-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.00
Rot. Bonds4

About 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438410) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438410
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cccc(O)c1
InChIInChI=1S/C14H17NO5/c16-11-3-1-2-10(8-11)12(17)15-9-14(13(18)19)4-6-20-7-5-14/h1-3,8,16H,4-7,9H2,(H,15,17)(H,18,19)
InChIKeyIOAUROJSKXYABJ-UHFFFAOYSA-N
XLogP1.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3-hydroxybenzoyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443395
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543071
4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542791
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120542937
4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541584
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-hydroxybenzamide
CID 115456719

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 115438410) is 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1cccc(O)c1.
What is the InChIKey of 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is IOAUROJSKXYABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-11-3-1-2-10(8-11)12(17)15-9-14(13(18)19)4-6-20-7-5-14/h1-3,8,16H,4-7,9H2,(H,15,17)(H,18,19).
What are the key properties of 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).