3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid

C14H16ClNO4 — CID 82321223

IUPAC3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid
SMILESCOc1ccc(Cl)cc1N(CCC(=O)O)C(=O)C1CC1
InChIInChI=1S/C14H16ClNO4/c1-20-12-5-4-10(15)8-11(12)16(7-6-13(17)18)14(19)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyUYXTZZJLSHNANO-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.57
Rot. Bonds6

About 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid

3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid (PubChem CID 82321223) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid
PubChem CID82321223
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid
SMILESCOc1ccc(Cl)cc1N(CCC(=O)O)C(=O)C1CC1
InChIInChI=1S/C14H16ClNO4/c1-20-12-5-4-10(15)8-11(12)16(7-6-13(17)18)14(19)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyUYXTZZJLSHNANO-UHFFFAOYSA-N
XLogP2.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid?
The IUPAC name of 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid (CID 82321223) is 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid.
What is the SMILES notation for 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid?
The canonical SMILES for 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid is COc1ccc(Cl)cc1N(CCC(=O)O)C(=O)C1CC1.
What is the InChIKey of 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid?
The InChIKey is UYXTZZJLSHNANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-20-12-5-4-10(15)8-11(12)16(7-6-13(17)18)14(19)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid?
3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid is sourced from PubChem (CID 82321223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).