2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H19F3N2O3 — CID 107400173

IUPAC2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(CC1CCC1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-2-16(6-9-4-3-5-9)11(20)17(7-10(18)19)8-12(13,14)15/h9H,2-8H2,1H3,(H,18,19)
InChIKeyFGSITNOEBRWFMB-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.18
Rot. Bonds6

About 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 107400173) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID107400173
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(CC1CCC1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-2-16(6-9-4-3-5-9)11(20)17(7-10(18)19)8-12(13,14)15/h9H,2-8H2,1H3,(H,18,19)
InChIKeyFGSITNOEBRWFMB-UHFFFAOYSA-N
XLogP2.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[cyclopropylmethyl(methyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266036
2-[[cyclopropylmethyl(ethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284715
2-[[cyclopropylmethyl(ethyl)carbamoyl]-propylamino]acetic acid
CID 63956464
2-[[ethyl(2-ethylbutyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263920
3-[tert-butyl-[cyclobutylmethyl(ethyl)carbamoyl]amino]propanoic acid
CID 107400040
2-[[cyclopentylmethyl(methyl)carbamoyl]-ethylamino]acetic acid
CID 63655952
2-[[cyclohexylmethyl(methyl)carbamoyl]-ethylamino]acetic acid
CID 61444099
N-(cyclobutylmethyl)-N-ethyl-2,2,3,3,3-pentafluoropropanamide
CID 114038274
1,1-bis(cyclopropylmethyl)-3,3-diethylurea
CID 115629557
3-cyclopentyl-N-ethyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78858621
2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265975
2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55011705

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 107400173) is 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CCN(CC1CCC1)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is FGSITNOEBRWFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-16(6-9-4-3-5-9)11(20)17(7-10(18)19)8-12(13,14)15/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 107400173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).