2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid

C12H19F3N2O3 — CID 115521493

IUPAC2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCCCCC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C12H19F3N2O3/c1-11(9(18)19,8-4-5-8)17-10(20)16-7-3-2-6-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyCJRZEJVEKCLAAM-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds7

About 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid

2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid (PubChem CID 115521493) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
PubChem CID115521493
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCCCCC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C12H19F3N2O3/c1-11(9(18)19,8-4-5-8)17-10(20)16-7-3-2-6-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyCJRZEJVEKCLAAM-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-(3-isopropylureido)-4-methylpentanoic acid
CID 663650
(2S,3R)-2-(3-cyclopropylureido)-3-methylpentanoic acid
CID 663720
(R)-2-(3-Isobutyl-ureido)-4-methyl-pentanoic acid
CID 1854707
2-Isopropyl-1-(methylcarbamoylamino)cyclopropanecarboxylic acid
CID 399301
(2S)-2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluoro-2-methylpentanoic acid
CID 66660868
(2S)-4,4-difluoro-2-[2-(1-propylcyclopropyl)ethylcarbamoylamino]pentanoic acid
CID 163846929
4-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 16789914
2-Cyclopropyl-2-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 16791167
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 55009411
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 55009510
2-Cyclopropyl-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009559
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 55009705

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid (CID 115521493) is 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid is CC(NC(=O)NCCCCC(F)(F)F)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The InChIKey is CJRZEJVEKCLAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(9(18)19,8-4-5-8)17-10(20)16-7-3-2-6-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid is sourced from PubChem (CID 115521493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).