3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid

C15H18ClNO4 — CID 122146334

IUPAC3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C15H18ClNO4/c16-12-3-1-11(2-4-12)15(20)17(8-5-14(18)19)13-6-9-21-10-7-13/h1-4,13H,5-10H2,(H,18,19)
InChIKeyQTVBLYORJXIXDT-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.44
Rot. Bonds5

About 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid

3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 122146334) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID122146334
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C15H18ClNO4/c16-12-3-1-11(2-4-12)15(20)17(8-5-14(18)19)13-6-9-21-10-7-13/h1-4,13H,5-10H2,(H,18,19)
InChIKeyQTVBLYORJXIXDT-UHFFFAOYSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 154742650
3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212309
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346
6-[2-carboxyethyl(oxan-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 154842023
3-[oxan-4-yl-[4-(2-oxopiperidin-1-yl)benzoyl]amino]propanoic acid
CID 119212255
3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid
CID 61161244
3-[cyclopentyl-(4-fluorobenzoyl)amino]propanoic acid
CID 82324866
3-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212251
3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212319
3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 119212364
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 122146301
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]propanoic acid
CID 63209469

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid (CID 122146334) is 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is QTVBLYORJXIXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-12-3-1-11(2-4-12)15(20)17(8-5-14(18)19)13-6-9-21-10-7-13/h1-4,13H,5-10H2,(H,18,19).
What are the key properties of 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid?
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 311.76 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).