3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid

C11H18F3N3O4 — CID 79791519

IUPAC3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCCN1CCOCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-10(8(18)19,11(12,13)14)16-9(20)15-2-3-17-4-6-21-7-5-17/h2-7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyTZLNTHCRZHLHAW-UHFFFAOYSA-N
MW313.28 g/mol
LogP0.02
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid (PubChem CID 79791519) has the molecular formula C11H18F3N3O4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid
PubChem CID79791519
Molecular FormulaC11H18F3N3O4
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCCN1CCOCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-10(8(18)19,11(12,13)14)16-9(20)15-2-3-17-4-6-21-7-5-17/h2-7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyTZLNTHCRZHLHAW-UHFFFAOYSA-N
XLogP0.02
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-propylurea
CID 4583080
1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]urea
CID 167980023
2-[(2-morpholin-4-ylethylcarbamoylamino)methyl]butanoic acid
CID 65218493
1-(2-morpholin-4-ylethyl)-3-pentylurea
CID 108988288
2-[2-(2-morpholin-4-ylethylcarbamoylamino)ethoxy]acetic acid
CID 79463716
N'-(1-hydroxy-2-methylpropan-2-yl)-N-(2-morpholin-4-ylethyl)oxamide
CID 108517619
2-methyl-4-(2-morpholin-4-ylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529638
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078
(2R)-2-amino-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 83300699
1-tert-butyl-3-(2-morpholin-4-ylethyl)thiourea
CID 43384725
1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea
CID 108865910
1-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-morpholin-4-ylethyl)urea
CID 113213344

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid (CID 79791519) is 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid is CC(NC(=O)NCCN1CCOCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid?
The InChIKey is TZLNTHCRZHLHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O4/c1-10(8(18)19,11(12,13)14)16-9(20)15-2-3-17-4-6-21-7-5-17/h2-7H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid has a molecular weight of 313.28 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79791519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).