benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate

C27H33F3N2O4S — CID 66940158

About benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate

benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate (PubChem CID 66940158) has the molecular formula C27H33F3N2O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate
• PubChem CID: 66940158
• Molecular Formula: C27H33F3N2O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.21
• IUPAC Name: benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate
• SMILES: CC(C)(C)S(=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CC(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C27H33F3N2O4S/c1-27(2,3)37(35)31-24(14-20-13-22(29)23(30)15-21(20)28)19-9-11-32(12-10-19)25(33)16-26(34)36-17-18-7-5-4-6-8-18/h4-8,13,15,19,24,31H,9-12,14,16-17H2,1-3H3/t24-,37?/m1/s1
• InChIKey: VEWUFPKKUMONRX-ABSAFCAXSA-N
• XLogP: 4.44
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate?

The IUPAC name of benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate (CID 66940158) is benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate.

What is the SMILES notation for benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate?

The canonical SMILES for benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate is CC(C)(C)S(=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CC(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate?

The InChIKey is VEWUFPKKUMONRX-ABSAFCAXSA-N. The full InChI is InChI=1S/C27H33F3N2O4S/c1-27(2,3)37(35)31-24(14-20-13-22(29)23(30)15-21(20)28)19-9-11-32(12-10-19)25(33)16-26(34)36-17-18-7-5-4-6-8-18/h4-8,13,15,19,24,31H,9-12,14,16-17H2,1-3H3/t24-,37?/m1/s1.

What are the key properties of benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate?

benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate has a molecular weight of 538.63 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 66940158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).