tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C28H37FN4O5 — CID 145082373

About tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 145082373) has the molecular formula C28H37FN4O5 and a molecular weight of 528.63 g/mol. Its IUPAC name is tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 145082373
• Molecular Formula: C28H37FN4O5
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.27
• IUPAC Name: tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CN(c2ccc(-c3ccc(CN4CCCC4)cc3)c(F)c2)C(=O)O1.CC(C)(C)OC(N)=O
• InChI: InChI=1S/C23H26FN3O3.C5H11NO2/c1-16(28)25-13-20-15-27(23(29)30-20)19-8-9-21(22(24)12-19)18-6-4-17(5-7-18)14-26-10-2-3-11-26;1-5(2,3)8-4(6)7/h4-9,12,20H,2-3,10-11,13-15H2,1H3,(H,25,28);1-3H3,(H2,6,7)
• InChIKey: MSRPHFINMATDLH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 145082373) is tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(-c3ccc(CN4CCCC4)cc3)c(F)c2)C(=O)O1.CC(C)(C)OC(N)=O.

What is the InChIKey of tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is MSRPHFINMATDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3.C5H11NO2/c1-16(28)25-13-20-15-27(23(29)30-20)19-8-9-21(22(24)12-19)18-6-4-17(5-7-18)14-26-10-2-3-11-26;1-5(2,3)8-4(6)7/h4-9,12,20H,2-3,10-11,13-15H2,1H3,(H,25,28);1-3H3,(H2,6,7).

What are the key properties of tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 528.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 145082373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).