2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid

C13H13Cl2FN2O3 — CID 107576368

IUPAC2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESCC(NC(=O)Nc1cc(Cl)c(F)c(Cl)c1)(C(=O)O)C1CC1
InChIInChI=1S/C13H13Cl2FN2O3/c1-13(11(19)20,6-2-3-6)18-12(21)17-7-4-8(14)10(16)9(15)5-7/h4-6H,2-3H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCOCODXSJBAKTDG-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.51
Rot. Bonds4

About 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid

2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid (PubChem CID 107576368) has the molecular formula C13H13Cl2FN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
PubChem CID107576368
Molecular FormulaC13H13Cl2FN2O3
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Name2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESCC(NC(=O)Nc1cc(Cl)c(F)c(Cl)c1)(C(=O)O)C1CC1
InChIInChI=1S/C13H13Cl2FN2O3/c1-13(11(19)20,6-2-3-6)18-12(21)17-7-4-8(14)10(16)9(15)5-7/h4-6H,2-3H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCOCODXSJBAKTDG-UHFFFAOYSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 43163255
2-cyclopropyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoic acid
CID 61186056
2-cyclopropyl-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]propanoic acid
CID 61199203
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
2-cyclopropyl-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]propanoic acid
CID 103586744
2-cyclopropyl-2-[[3-(dimethylamino)phenyl]carbamoylamino]propanoic acid
CID 115378476
2-[(3-chloro-2-methylphenyl)carbamoylamino]-2-cyclopropylpropanoic acid
CID 61181557
2-cyclopropyl-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid
CID 61185585
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
2-cyclopropyl-2-[[3-(methylaminomethyl)phenyl]carbamoylamino]propanoic acid
CID 61408631
2-cyclopropyl-2-[(2-iodophenyl)carbamoylamino]propanoic acid
CID 61184318
cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320322

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid (CID 107576368) is 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid is CC(NC(=O)Nc1cc(Cl)c(F)c(Cl)c1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is COCODXSJBAKTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O3/c1-13(11(19)20,6-2-3-6)18-12(21)17-7-4-8(14)10(16)9(15)5-7/h4-6H,2-3H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 335.16 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107576368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).