3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid

C17H27F3N2O6 — CID 70027626

IUPAC3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(C)(OC)C(NC(C)=O)C1C=C(C(=O)O)CC1N.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N2O4.C2HF3O2/c1-5-6-15(3,21-4)13(17-9(2)18)11-7-10(14(19)20)8-12(11)16;3-2(4,5)1(6)7/h7,11-13H,5-6,8,16H2,1-4H3,(H,17,18)(H,19,20);(H,6,7)
InChIKeyAGBYCZCBRHDBSA-UHFFFAOYSA-N
MW412.41 g/mol
LogP1.69
Rot. Bonds7

About 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid

3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70027626) has the molecular formula C17H27F3N2O6 and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID70027626
Molecular FormulaC17H27F3N2O6
Molecular Weight412.41 g/mol
Exact Mass412.18
IUPAC Name3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(C)(OC)C(NC(C)=O)C1C=C(C(=O)O)CC1N.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N2O4.C2HF3O2/c1-5-6-15(3,21-4)13(17-9(2)18)11-7-10(14(19)20)8-12(11)16;3-2(4,5)1(6)7/h7,11-13H,5-6,8,16H2,1-4H3,(H,17,18)(H,19,20);(H,6,7)
InChIKeyAGBYCZCBRHDBSA-UHFFFAOYSA-N
XLogP1.69
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70027626) is 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid is CCCC(C)(OC)C(NC(C)=O)C1C=C(C(=O)O)CC1N.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AGBYCZCBRHDBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4.C2HF3O2/c1-5-6-15(3,21-4)13(17-9(2)18)11-7-10(14(19)20)8-12(11)16;3-2(4,5)1(6)7/h7,11-13H,5-6,8,16H2,1-4H3,(H,17,18)(H,19,20);(H,6,7).
What are the key properties of 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 412.41 g/mol, XLogP of 1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetamido-2-methoxy-2-methylpentyl)-4-aminocyclopentene-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70027626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).