3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one

C13H14Cl2N2O3 — CID 141000619

IUPAC3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one
SMILESCC(Nc1ccc(Cl)c(Cl)c1)C(=O)C1COC(=O)C1N
InChIInChI=1S/C13H14Cl2N2O3/c1-6(12(18)8-5-20-13(19)11(8)16)17-7-2-3-9(14)10(15)4-7/h2-4,6,8,11,17H,5,16H2,1H3
InChIKeyXAPUZSIVTDTJDK-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.86
Rot. Bonds4

About 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one

3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one (PubChem CID 141000619) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one.

Molecular Properties

Compound Name3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one
PubChem CID141000619
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one
SMILESCC(Nc1ccc(Cl)c(Cl)c1)C(=O)C1COC(=O)C1N
InChIInChI=1S/C13H14Cl2N2O3/c1-6(12(18)8-5-20-13(19)11(8)16)17-7-2-3-9(14)10(15)4-7/h2-4,6,8,11,17H,5,16H2,1H3
InChIKeyXAPUZSIVTDTJDK-UHFFFAOYSA-N
XLogP1.86
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3,4-dichloroanilino)propanoate
CID 7855671
(2S)-2-(3,4-dichloroanilino)-N-(5-oxooxolan-3-yl)propanamide
CID 10193267
(2R)-2-(3,4-dichloroanilino)propanehydrazide
CID 946902
2-(3,4-dichloroanilino)-N-(methylcarbamoyl)propanamide
CID 43084686
methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate
CID 18380258
2-(3,4-dichloroanilino)-N,N-diethylpropanamide
CID 23317113
lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate
CID 69119001
3,4-dichloro-N-(1-cyclopropylethyl)aniline
CID 43110972
(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 70160149
(2R)-2-(3,4-dichloroanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 7072993
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate
CID 67579943

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one?
The IUPAC name of 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one (CID 141000619) is 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one.
What is the SMILES notation for 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one?
The canonical SMILES for 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one is CC(Nc1ccc(Cl)c(Cl)c1)C(=O)C1COC(=O)C1N.
What is the InChIKey of 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one?
The InChIKey is XAPUZSIVTDTJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-6(12(18)8-5-20-13(19)11(8)16)17-7-2-3-9(14)10(15)4-7/h2-4,6,8,11,17H,5,16H2,1H3.
What are the key properties of 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one?
3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one has a molecular weight of 317.17 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3,4-dichloroanilino)propanoyl]oxolan-2-one is sourced from PubChem (CID 141000619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).