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

C12H19F3N2O3 — CID 65223018

IUPAC2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-2-3-8(10(18)19)6-16-11(20)17(9-4-5-9)7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyHZYJPLYOBLCMIE-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.22
Rot. Bonds7

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

2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid (PubChem CID 65223018) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
PubChem CID65223018
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C12H19F3N2O3/c1-2-3-8(10(18)19)6-16-11(20)17(9-4-5-9)7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyHZYJPLYOBLCMIE-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid
CID 65221185
2-[[[cyclopropyl(furan-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65222818
(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 55009565
2-[[[methyl(oxolan-3-yl)carbamoyl]amino]methyl]pentanoic acid
CID 82749425
3-[[cyclopropyl(propyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66167992
2-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]pentanoic acid
CID 103309212
2-cyclopropyl-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 62710544
2-[[[butyl(cyclopropyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65223685
2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 104621999
2-[[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]methyl]pentanoic acid
CID 102633495
5-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]hexanoic acid
CID 82848088
2-[[[cyclopropyl(3-methylbutyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 79004991

Frequently Asked Questions

What is the IUPAC name of 2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid (CID 65223018) is 2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)N(CC(F)(F)F)C1CC1)C(=O)O.
What is the InChIKey of 2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid?
The InChIKey is HZYJPLYOBLCMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-3-8(10(18)19)6-16-11(20)17(9-4-5-9)7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid?
2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.22, 7 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]methyl]pentanoic acid is sourced from PubChem (CID 65223018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).