benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate

C23H28F3NO4 — CID 58885225

IUPACbenzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESCC(C)[C@]1(C(=O)OCc2ccccc2)C=CC(N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C23H28F3NO4/c1-16(2)22(21(29)31-15-17-6-4-3-5-7-17)11-8-19(14-22)27(20(28)23(24,25)26)18-9-12-30-13-10-18/h3-8,11,16,18-19H,9-10,12-15H2,1-2H3/t19?,22-/m0/s1
InChIKeyBFKJWTTTXADDFF-BPARTEKVSA-N
MW439.47 g/mol
LogP4.27
Rot. Bonds6

About benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate

benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate (PubChem CID 58885225) has the molecular formula C23H28F3NO4 and a molecular weight of 439.47 g/mol. Its IUPAC name is benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
PubChem CID58885225
Molecular FormulaC23H28F3NO4
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Namebenzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESCC(C)[C@]1(C(=O)OCc2ccccc2)C=CC(N(C(=O)C(F)(F)F)C2CCOCC2)C1
InChIInChI=1S/C23H28F3NO4/c1-16(2)22(21(29)31-15-17-6-4-3-5-7-17)11-8-19(14-22)27(20(28)23(24,25)26)18-9-12-30-13-10-18/h3-8,11,16,18-19H,9-10,12-15H2,1-2H3/t19?,22-/m0/s1
InChIKeyBFKJWTTTXADDFF-BPARTEKVSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?
The IUPAC name of benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate (CID 58885225) is benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate is CC(C)[C@]1(C(=O)OCc2ccccc2)C=CC(N(C(=O)C(F)(F)F)C2CCOCC2)C1.
What is the InChIKey of benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?
The InChIKey is BFKJWTTTXADDFF-BPARTEKVSA-N. The full InChI is InChI=1S/C23H28F3NO4/c1-16(2)22(21(29)31-15-17-6-4-3-5-7-17)11-8-19(14-22)27(20(28)23(24,25)26)18-9-12-30-13-10-18/h3-8,11,16,18-19H,9-10,12-15H2,1-2H3/t19?,22-/m0/s1.
What are the key properties of benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?
benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 58885225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).