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

C9H13F3N2O3 — CID 55009711

IUPAC3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)5-14(6-1-2-6)8(17)13-4-3-7(15)16/h6H,1-5H2,(H,13,17)(H,15,16)
InChIKeyRBGFCGYQRLFYPP-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.20
Rot. Bonds5

About 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (PubChem CID 55009711) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
PubChem CID55009711
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)5-14(6-1-2-6)8(17)13-4-3-7(15)16/h6H,1-5H2,(H,13,17)(H,15,16)
InChIKeyRBGFCGYQRLFYPP-UHFFFAOYSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009420
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009560
(2S)-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009566
3-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009709
3-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009713
4-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009758
3-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009761
2-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009809
3-[Cyclopropyl-[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009852
2-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009856
(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009905
3-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55010095

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (CID 55009711) is 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is O=C(O)CCNC(=O)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The InChIKey is RBGFCGYQRLFYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c10-9(11,12)5-14(6-1-2-6)8(17)13-4-3-7(15)16/h6H,1-5H2,(H,13,17)(H,15,16).
What are the key properties of 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid has a molecular weight of 254.21 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 55009711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).