2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H17F3N2O5 — CID 103536420

IUPAC2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCOC1CN(C(=O)NC(C)(C(=O)O)C(F)(F)F)CC1OC
InChIInChI=1S/C11H17F3N2O5/c1-10(8(17)18,11(12,13)14)15-9(19)16-4-6(20-2)7(5-16)21-3/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyIAUMKOYXDAMTQE-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.45
Rot. Bonds4

About 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 103536420) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID103536420
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Name2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCOC1CN(C(=O)NC(C)(C(=O)O)C(F)(F)F)CC1OC
InChIInChI=1S/C11H17F3N2O5/c1-10(8(17)18,11(12,13)14)15-9(19)16-4-6(20-2)7(5-16)21-3/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyIAUMKOYXDAMTQE-UHFFFAOYSA-N
XLogP0.45
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 103536420) is 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is COC1CN(C(=O)NC(C)(C(=O)O)C(F)(F)F)CC1OC.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is IAUMKOYXDAMTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O5/c1-10(8(17)18,11(12,13)14)15-9(19)16-4-6(20-2)7(5-16)21-3/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 314.26 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 103536420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).