3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid

C13H13F3N2O3 — CID 62813928

IUPAC3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Nc1cc(F)c(F)c(F)c1)C1CC1
InChIInChI=1S/C13H13F3N2O3/c14-9-5-7(6-10(15)12(9)16)17-13(21)18(8-1-2-8)4-3-11(19)20/h5-6,8H,1-4H2,(H,17,21)(H,19,20)
InChIKeyVQUCNPPLXNEUFI-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.57
Rot. Bonds5

About 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid

3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid (PubChem CID 62813928) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
PubChem CID62813928
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Nc1cc(F)c(F)c(F)c1)C1CC1
InChIInChI=1S/C13H13F3N2O3/c14-9-5-7(6-10(15)12(9)16)17-13(21)18(8-1-2-8)4-3-11(19)20/h5-6,8H,1-4H2,(H,17,21)(H,19,20)
InChIKeyVQUCNPPLXNEUFI-UHFFFAOYSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl-[(3-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61191910
3-[cyclopropyl-[(3-fluoro-4-methoxyphenyl)carbamoyl]amino]propanoic acid
CID 61199769
3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62814269
3-[(3-chloro-4-methoxyphenyl)carbamoyl-cyclopropylamino]propanoic acid
CID 61182925
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796191
3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid
CID 107806091
3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 107642341
3-(3-bromo-5-fluorophenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 111476030
1-cyclopropyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 43429992
3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 104727639
1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea
CID 54996612
3-[3-[[cyclopropyl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340620

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid (CID 62813928) is 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid is O=C(O)CCN(C(=O)Nc1cc(F)c(F)c(F)c1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid?
The InChIKey is VQUCNPPLXNEUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-9-5-7(6-10(15)12(9)16)17-13(21)18(8-1-2-8)4-3-11(19)20/h5-6,8H,1-4H2,(H,17,21)(H,19,20).
What are the key properties of 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid?
3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid has a molecular weight of 302.25 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 62813928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).