2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

C9H13F3N2O3 — CID 55009809

IUPAC2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-5(7(15)16)13-8(17)14(6-2-3-6)4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyPNLQLROWXORAHN-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.20
Rot. Bonds4

About 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (PubChem CID 55009809) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
PubChem CID55009809
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-5(7(15)16)13-8(17)14(6-2-3-6)4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyPNLQLROWXORAHN-UHFFFAOYSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 16786220
2-(2,2,2-Trifluoroethylcarbamoylamino)propanoic acid
CID 16788156
3-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 16791499
2-[Cyclopropylmethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 43655992
2-[Cyclopropyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 54978392
3-Methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009419
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009420
3-Hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009421
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009469
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 55009470
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 55009511
2-[Cyclopropyl-[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55009518

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (CID 55009809) is 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is CC(NC(=O)N(CC(F)(F)F)C1CC1)C(=O)O.
What is the InChIKey of 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The InChIKey is PNLQLROWXORAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-5(7(15)16)13-8(17)14(6-2-3-6)4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid has a molecular weight of 254.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 55009809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).