tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C20H29N3O5 — CID 167516176

About tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 167516176) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
• PubChem CID: 167516176
• Molecular Formula: C20H29N3O5
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.21
• IUPAC Name: tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
• SMILES: CN1CC[C@@H](Oc2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO3)C1
• InChI: InChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)21-15-12-26-17-7-6-13(10-16(17)23(5)18(15)24)27-14-8-9-22(4)11-14/h6-7,10,14-15H,8-9,11-12H2,1-5H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: OLYTYNIFJPVABK-CABCVRRESA-N
• XLogP: 2.02
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 167516176) is tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is CN1CC[C@@H](Oc2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO3)C1.

What is the InChIKey of tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?

The InChIKey is OLYTYNIFJPVABK-CABCVRRESA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)21-15-12-26-17-7-6-13(10-16(17)23(5)18(15)24)27-14-8-9-22(4)11-14/h6-7,10,14-15H,8-9,11-12H2,1-5H3,(H,21,25)/t14-,15+/m1/s1.

What are the key properties of tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?

tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 167516176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).