benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate

C24H30F3NO4 — CID 89348211

About benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate

benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate (PubChem CID 89348211) has the molecular formula C24H30F3NO4 and a molecular weight of 453.50 g/mol. Its IUPAC name is benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
• PubChem CID: 89348211
• Molecular Formula: C24H30F3NO4
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.21
• IUPAC Name: benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
• SMILES: CC(C)[C@]1(C(=O)OCc2ccccc2)C=C[C@@H](N(C(=O)C(F)(F)F)C2CCOC[C@H]2C)C1
• InChI: InChI=1S/C24H30F3NO4/c1-16(2)23(22(30)32-15-18-7-5-4-6-8-18)11-9-19(13-23)28(21(29)24(25,26)27)20-10-12-31-14-17(20)3/h4-9,11,16-17,19-20H,10,12-15H2,1-3H3/t17-,19-,20?,23+/m1/s1
• InChIKey: IDDYTZBFDJJPMA-WORHMTGHSA-N
• XLogP: 4.52
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?

The IUPAC name of benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate (CID 89348211) is benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate.

What is the SMILES notation for benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?

The canonical SMILES for benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate is CC(C)[C@]1(C(=O)OCc2ccccc2)C=C[C@@H](N(C(=O)C(F)(F)F)C2CCOC[C@H]2C)C1.

What is the InChIKey of benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?

The InChIKey is IDDYTZBFDJJPMA-WORHMTGHSA-N. The full InChI is InChI=1S/C24H30F3NO4/c1-16(2)23(22(30)32-15-18-7-5-4-6-8-18)11-9-19(13-23)28(21(29)24(25,26)27)20-10-12-31-14-17(20)3/h4-9,11,16-17,19-20H,10,12-15H2,1-3H3/t17-,19-,20?,23+/m1/s1.

What are the key properties of benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?

benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,4S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 89348211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).