4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid

C15H18ClNO4 — CID 115291777

IUPAC4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid
SMILESO=C(CCc1ccccc1Cl)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H18ClNO4/c16-12-4-2-1-3-11(12)5-6-13(18)17-15(14(19)20)7-9-21-10-8-15/h1-4H,5-10H2,(H,17,18)(H,19,20)
InChIKeyQHBSEXIZGKYEQG-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.02
Rot. Bonds5

About 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid

4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid (PubChem CID 115291777) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid
PubChem CID115291777
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid
SMILESO=C(CCc1ccccc1Cl)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H18ClNO4/c16-12-4-2-1-3-11(12)5-6-13(18)17-15(14(19)20)7-9-21-10-8-15/h1-4H,5-10H2,(H,17,18)(H,19,20)
InChIKeyQHBSEXIZGKYEQG-UHFFFAOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-chlorophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291582
4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291472
4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride
CID 71432484
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid
CID 115292476
3-(2-chlorophenyl)-N-(2,6-dichlorophenyl)propanamide
CID 51058277
3-(2-chloroanilino)oxolane-3-carboxylic acid
CID 63333124
1-[3-(2-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43350973
4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291429
1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 120688371
4-(4-aminobutanoylamino)oxane-4-carboxylic acid
CID 115292423
2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 75429127
4-(2-phenylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292784

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid (CID 115291777) is 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid is O=C(CCc1ccccc1Cl)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid?
The InChIKey is QHBSEXIZGKYEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-12-4-2-1-3-11(12)5-6-13(18)17-15(14(19)20)7-9-21-10-8-15/h1-4H,5-10H2,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid?
4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).