4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid

C15H18ClNO5 — CID 120541780

IUPAC4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(COc1ccccc1Cl)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H18ClNO5/c16-11-3-1-2-4-12(11)22-9-13(18)17-10-15(14(19)20)5-7-21-8-6-15/h1-4H,5-10H2,(H,17,18)(H,19,20)
InChIKeyDBYJWHKAVQGENA-UHFFFAOYSA-N
MW327.76 g/mol
LogP1.72
Rot. Bonds6

About 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541780) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541780
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(COc1ccccc1Cl)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H18ClNO5/c16-11-3-1-2-4-12(11)22-9-13(18)17-10-15(14(19)20)5-7-21-8-6-15/h1-4H,5-10H2,(H,17,18)(H,19,20)
InChIKeyDBYJWHKAVQGENA-UHFFFAOYSA-N
XLogP1.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542713
4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542782
4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541823
2-(2-chlorophenoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide;hydrochloride
CID 20994960
4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543056
4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541544
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
2-[[2-(2-chlorophenoxy)acetyl]amino]acetic acid
CID 9170949
2-(2-chlorophenoxy)-N-(2-morpholin-4-yl-2-phenylethyl)acetamide
CID 45155134
4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
CID 120541875
2-(2-chlorophenoxy)-N-phenylacetamide
CID 853450
4-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]oxane-4-carboxamide
CID 94448403

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120541780) is 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is O=C(COc1ccccc1Cl)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is DBYJWHKAVQGENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5/c16-11-3-1-2-4-12(11)22-9-13(18)17-10-15(14(19)20)5-7-21-8-6-15/h1-4H,5-10H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 327.76 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).