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

C33H39FN4O7 — CID 118957242

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

tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 118957242) has the molecular formula C33H39FN4O7 and a molecular weight of 622.69 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 118957242
• Molecular Formula: C33H39FN4O7
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.28
• IUPAC Name: tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate
• SMILES: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCC(C(=O)OC(C)(C)C)CC2)C1=O
• InChI: InChI=1S/C33H39FN4O7/c1-32(2,3)44-28(40)21-7-12-25(13-8-21)37(18-20-5-9-23(34)10-6-20)27(39)19-38-29(41)33(45-31(38)43)16-15-22-17-24(11-14-26(22)33)36-30(42)35-4/h5-6,9-11,14,17,21,25H,7-8,12-13,15-16,18-19H2,1-4H3,(H2,35,36,42)/t21?,25?,33-/m1/s1
• InChIKey: LCVDXKRPAXFCAL-PJPKBNQSSA-N
• XLogP: 4.63
• TPSA: 134.35 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	622.69
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate (CID 118957242) is tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCC(C(=O)OC(C)(C)C)CC2)C1=O.

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

The InChIKey is LCVDXKRPAXFCAL-PJPKBNQSSA-N. The full InChI is InChI=1S/C33H39FN4O7/c1-32(2,3)44-28(40)21-7-12-25(13-8-21)37(18-20-5-9-23(34)10-6-20)27(39)19-38-29(41)33(45-31(38)43)16-15-22-17-24(11-14-26(22)33)36-30(42)35-4/h5-6,9-11,14,17,21,25H,7-8,12-13,15-16,18-19H2,1-4H3,(H2,35,36,42)/t21?,25?,33-/m1/s1.

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

tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 622.69 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 118957242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).