tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate

C32H38FN5O7 — CID 118957142

About tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate

tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate (PubChem CID 118957142) has the molecular formula C32H38FN5O7 and a molecular weight of 623.68 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate
• PubChem CID: 118957142
• Molecular Formula: C32H38FN5O7
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.28
• IUPAC Name: tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate
• SMILES: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C2CN(C(=O)OC(C)(C)C)C2)C1=O
• InChI: InChI=1S/C32H38FN5O7/c1-19(22-16-36(17-22)29(42)44-31(2,3)4)37(15-20-6-8-23(33)9-7-20)26(39)18-38-27(40)32(45-30(38)43)13-12-21-14-24(10-11-25(21)32)35-28(41)34-5/h6-11,14,19,22H,12-13,15-18H2,1-5H3,(H2,34,35,41)/t19?,32-/m1/s1
• InChIKey: PPDVIAGIKFXLEH-NJBKGMLESA-N
• XLogP: 3.98
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate (CID 118957142) is tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C2CN(C(=O)OC(C)(C)C)C2)C1=O.

What is the InChIKey of tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate?

The InChIKey is PPDVIAGIKFXLEH-NJBKGMLESA-N. The full InChI is InChI=1S/C32H38FN5O7/c1-19(22-16-36(17-22)29(42)44-31(2,3)4)37(15-20-6-8-23(33)9-7-20)26(39)18-38-27(40)32(45-30(38)43)13-12-21-14-24(10-11-25(21)32)35-28(41)34-5/h6-11,14,19,22H,12-13,15-18H2,1-5H3,(H2,34,35,41)/t19?,32-/m1/s1.

What are the key properties of tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate?

tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate has a molecular weight of 623.68 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 118957142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).