2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H19F3N2O4 — CID 79791913

IUPAC2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCN(CC1CCCO1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-3-17(7-8-5-4-6-21-8)10(20)16-11(2,9(18)19)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFFJYFVNUJBNIRH-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.60
Rot. Bonds5

About 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791913) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791913
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCN(CC1CCCO1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-3-17(7-8-5-4-6-21-8)10(20)16-11(2,9(18)19)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFFJYFVNUJBNIRH-UHFFFAOYSA-N
XLogP1.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791913) is 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCN(CC1CCCO1)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is FFJYFVNUJBNIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-3-17(7-8-5-4-6-21-8)10(20)16-11(2,9(18)19)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).