(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate

C19H28F3N3O5 — CID 175091572

IUPAC(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
SMILESCCOC[C@H]1CCCN([C@@H]2C=C(C(=O)OC(=O)C(F)(F)F)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C19H28F3N3O5/c1-3-29-10-12-5-4-6-25(9-12)15-8-13(7-14(23)16(15)24-11(2)26)17(27)30-18(28)19(20,21)22/h8,12,14-16H,3-7,9-10,23H2,1-2H3,(H,24,26)/t12-,14-,15+,16+/m0/s1
InChIKeyILFYTDNUXVHDBH-ARLBYUKCSA-N
MW435.44 g/mol
LogP0.90
Rot. Bonds6

About (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate

(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate (PubChem CID 175091572) has the molecular formula C19H28F3N3O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
PubChem CID175091572
Molecular FormulaC19H28F3N3O5
Molecular Weight435.44 g/mol
Exact Mass435.20
IUPAC Name(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
SMILESCCOC[C@H]1CCCN([C@@H]2C=C(C(=O)OC(=O)C(F)(F)F)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C19H28F3N3O5/c1-3-29-10-12-5-4-6-25(9-12)15-8-13(7-14(23)16(15)24-11(2)26)17(27)30-18(28)19(20,21)22/h8,12,14-16H,3-7,9-10,23H2,1-2H3,(H,24,26)/t12-,14-,15+,16+/m0/s1
InChIKeyILFYTDNUXVHDBH-ARLBYUKCSA-N
XLogP0.90
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate (CID 175091572) is (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate is CCOC[C@H]1CCCN([C@@H]2C=C(C(=O)OC(=O)C(F)(F)F)C[C@H](N)[C@H]2NC(C)=O)C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate?
The InChIKey is ILFYTDNUXVHDBH-ARLBYUKCSA-N. The full InChI is InChI=1S/C19H28F3N3O5/c1-3-29-10-12-5-4-6-25(9-12)15-8-13(7-14(23)16(15)24-11(2)26)17(27)30-18(28)19(20,21)22/h8,12,14-16H,3-7,9-10,23H2,1-2H3,(H,24,26)/t12-,14-,15+,16+/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate?
(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 175091572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).