tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate

C25H38ClN5O4 — CID 165408153

About tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 165408153) has the molecular formula C25H38ClN5O4 and a molecular weight of 508.06 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 165408153
• Molecular Formula: C25H38ClN5O4
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.26
• IUPAC Name: tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: Cc1ccc(C2NCC(CN3CCOC3=O)C(N3CCC(CNC(=O)OC(C)(C)C)C3)N2)cc1Cl
• InChI: InChI=1S/C25H38ClN5O4/c1-16-5-6-18(11-20(16)26)21-27-13-19(15-31-9-10-34-24(31)33)22(29-21)30-8-7-17(14-30)12-28-23(32)35-25(2,3)4/h5-6,11,17,19,21-22,27,29H,7-10,12-15H2,1-4H3,(H,28,32)
• InChIKey: AFJZXJCQXSICRP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 165408153) is tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate is Cc1ccc(C2NCC(CN3CCOC3=O)C(N3CCC(CNC(=O)OC(C)(C)C)C3)N2)cc1Cl.

What is the InChIKey of tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is AFJZXJCQXSICRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN5O4/c1-16-5-6-18(11-20(16)26)21-27-13-19(15-31-9-10-34-24(31)33)22(29-21)30-8-7-17(14-30)12-28-23(32)35-25(2,3)4/h5-6,11,17,19,21-22,27,29H,7-10,12-15H2,1-4H3,(H,28,32).

What are the key properties of tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 508.06 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-(3-chloro-4-methylphenyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 165408153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).