tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

C20H23ClN4O4 — CID 58345132

About tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (PubChem CID 58345132) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
• PubChem CID: 58345132
• Molecular Formula: C20H23ClN4O4
• Molecular Weight: 418.88 g/mol
• Exact Mass: 418.14
• IUPAC Name: tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1
• InChI: InChI=1S/C20H23ClN4O4/c1-19(2,3)29-18(26)24-20(11-4-12-20)13-5-7-14(8-6-13)22-17-15(25(27)28)9-10-16(21)23-17/h5-10H,4,11-12H2,1-3H3,(H,22,23)(H,24,26)
• InChIKey: WZIYCMJEROWTKD-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 106.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.88
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (CID 58345132) is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?

The InChIKey is WZIYCMJEROWTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-19(2,3)29-18(26)24-20(11-4-12-20)13-5-7-14(8-6-13)22-17-15(25(27)28)9-10-16(21)23-17/h5-10H,4,11-12H2,1-3H3,(H,22,23)(H,24,26).

What are the key properties of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate has a molecular weight of 418.88 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 58345132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).