tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate

C31H46N4O5 — CID 11519679

About tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 11519679) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate
• PubChem CID: 11519679
• Molecular Formula: C31H46N4O5
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.35
• IUPAC Name: tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate
• SMILES: COCCN1C(=O)N(C(C)C)C2(CC3CCC(C2)N3C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccc2)C1=O
• InChI: InChI=1S/C31H46N4O5/c1-21(2)35-28(37)33(14-15-39-6)27(36)31(35)16-24-12-13-25(17-31)34(24)19-23-18-32(29(38)40-30(3,4)5)20-26(23)22-10-8-7-9-11-22/h7-11,21,23-26H,12-20H2,1-6H3/t23-,24?,25?,26-,31?/m1/s1
• InChIKey: GNXYBSSEKCMOTR-BNIHDFPESA-N
• XLogP: 4.32
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate (CID 11519679) is tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate is COCCN1C(=O)N(C(C)C)C2(CC3CCC(C2)N3C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccc2)C1=O.

What is the InChIKey of tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate?

The InChIKey is GNXYBSSEKCMOTR-BNIHDFPESA-N. The full InChI is InChI=1S/C31H46N4O5/c1-21(2)35-28(37)33(14-15-39-6)27(36)31(35)16-24-12-13-25(17-31)34(24)19-23-18-32(29(38)40-30(3,4)5)20-26(23)22-10-8-7-9-11-22/h7-11,21,23-26H,12-20H2,1-6H3/t23-,24?,25?,26-,31?/m1/s1.

What are the key properties of tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate?

tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 554.73 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[[1'-(2-methoxyethyl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11519679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).