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

C14H16ClNO4 — CID 154742650

IUPAC2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C14H16ClNO4/c15-11-3-1-10(2-4-11)14(19)16(9-13(17)18)12-5-7-20-8-6-12/h1-4,12H,5-9H2,(H,17,18)
InChIKeyKDINZLYHPOEFLA-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.05
Rot. Bonds4

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

2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid (PubChem CID 154742650) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
PubChem CID154742650
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C14H16ClNO4/c15-11-3-1-10(2-4-11)14(19)16(9-13(17)18)12-5-7-20-8-6-12/h1-4,12H,5-9H2,(H,17,18)
InChIKeyKDINZLYHPOEFLA-UHFFFAOYSA-N
XLogP2.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
2-[(2,5-dichlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211299
2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211140
2-[(4-cyclopentyloxybenzoyl)-(oxan-4-yl)amino]acetic acid
CID 167903833
2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 122146429
2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 146136952
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 122146306
2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211309
2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid
CID 119211384
2-[cyclopropyl-(3,4-dichlorobenzoyl)amino]acetic acid
CID 54946136
2-[4-chloro-N-(oxolan-3-yl)anilino]acetic acid
CID 63562630
2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid
CID 126792181

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid (CID 154742650) is 2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid?
The InChIKey is KDINZLYHPOEFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-11-3-1-10(2-4-11)14(19)16(9-13(17)18)12-5-7-20-8-6-12/h1-4,12H,5-9H2,(H,17,18).
What are the key properties of 2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid?
2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid has a molecular weight of 297.74 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 154742650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).