2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid

C14H15ClFNO4 — CID 119211140

IUPAC2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C14H15ClFNO4/c15-9-1-2-11(12(16)7-9)14(20)17(8-13(18)19)10-3-5-21-6-4-10/h1-2,7,10H,3-6,8H2,(H,18,19)
InChIKeyXRIHEPBTMLSWAD-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.18
Rot. Bonds4

About 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid

2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid (PubChem CID 119211140) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
PubChem CID119211140
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Name2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C14H15ClFNO4/c15-9-1-2-11(12(16)7-9)14(20)17(8-13(18)19)10-3-5-21-6-4-10/h1-2,7,10H,3-6,8H2,(H,18,19)
InChIKeyXRIHEPBTMLSWAD-UHFFFAOYSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dichlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211299
2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 154742650
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211309
2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 122146429
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211275
2-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 154740702
2-[[2-(2,5-difluorophenyl)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211258
2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 146136952
2-[(2-chloro-4-fluorobenzoyl)-cyclopentylamino]acetic acid
CID 60826007
N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-(oxan-4-yl)benzamide
CID 90607094
2-[(6-chloro-2H-chromene-3-carbonyl)-cyclopropylamino]acetic acid
CID 60827378

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid (CID 119211140) is 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)c1ccc(Cl)cc1F)C1CCOCC1.
What is the InChIKey of 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid?
The InChIKey is XRIHEPBTMLSWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/c15-9-1-2-11(12(16)7-9)14(20)17(8-13(18)19)10-3-5-21-6-4-10/h1-2,7,10H,3-6,8H2,(H,18,19).
What are the key properties of 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid?
2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid has a molecular weight of 315.73 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 119211140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).