tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate

C20H27FN2O4 — CID 175398834

About tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate

tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate (PubChem CID 175398834) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate
• PubChem CID: 175398834
• Molecular Formula: C20H27FN2O4
• Molecular Weight: 378.44 g/mol
• Exact Mass: 378.20
• IUPAC Name: tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC/C(=C/F)C(O)c1ccc2c(c1)CCCCC(=O)N2
• InChI: InChI=1S/C20H27FN2O4/c1-20(2,3)27-19(26)22-12-15(11-21)18(25)14-8-9-16-13(10-14)6-4-5-7-17(24)23-16/h8-11,18,25H,4-7,12H2,1-3H3,(H,22,26)(H,23,24)/b15-11-
• InChIKey: QGOYXVUAEHUWDF-PTNGSMBKSA-N
• XLogP: 3.76
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.44
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate (CID 175398834) is tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C/F)C(O)c1ccc2c(c1)CCCCC(=O)N2.

What is the InChIKey of tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate?

The InChIKey is QGOYXVUAEHUWDF-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-20(2,3)27-19(26)22-12-15(11-21)18(25)14-8-9-16-13(10-14)6-4-5-7-17(24)23-16/h8-11,18,25H,4-7,12H2,1-3H3,(H,22,26)(H,23,24)/b15-11-.

What are the key properties of tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate?

tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate has a molecular weight of 378.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175398834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).