tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C29H35N3O5 — CID 170759231

About tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170759231) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 170759231
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CN(Cc3ccccc3)CC2C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C1
• InChI: InChI=1S/C29H35N3O5/c1-28(2,3)37-26(34)31-19-29(20-31)18-30(15-22-12-8-5-9-13-22)16-24(29)25(33)32-23(17-36-27(32)35)14-21-10-6-4-7-11-21/h4-13,23-24H,14-20H2,1-3H3/t23-,24?/m0/s1
• InChIKey: UFYBOCMLHLBDEQ-UXMRNZNESA-N
• XLogP: 3.95
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170759231) is tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CN(Cc3ccccc3)CC2C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C1.

What is the InChIKey of tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is UFYBOCMLHLBDEQ-UXMRNZNESA-N. The full InChI is InChI=1S/C29H35N3O5/c1-28(2,3)37-26(34)31-19-29(20-31)18-30(15-22-12-8-5-9-13-22)16-24(29)25(33)32-23(17-36-27(32)35)14-21-10-6-4-7-11-21/h4-13,23-24H,14-20H2,1-3H3/t23-,24?/m0/s1.

What are the key properties of tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-benzyl-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170759231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).