tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate

C23H29ClN6O7 — CID 70873680

About tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate (PubChem CID 70873680) has the molecular formula C23H29ClN6O7 and a molecular weight of 536.97 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
• PubChem CID: 70873680
• Molecular Formula: C23H29ClN6O7
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.18
• IUPAC Name: tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc3cc(OC[C@@H](O)CCn4cc([N+](=O)[O-])nc4Cl)ccc3o2)CC1
• InChI: InChI=1S/C23H29ClN6O7/c1-23(2,3)37-22(32)28-10-8-27(9-11-28)21-25-17-12-16(4-5-18(17)36-21)35-14-15(31)6-7-29-13-19(30(33)34)26-20(29)24/h4-5,12-13,15,31H,6-11,14H2,1-3H3/t15-/m0/s1
• InChIKey: MPNGMFBZWGJXRJ-HNNXBMFYSA-N
• XLogP: 3.47
• TPSA: 149.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate (CID 70873680) is tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3cc(OC[C@@H](O)CCn4cc([N+](=O)[O-])nc4Cl)ccc3o2)CC1.

What is the InChIKey of tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate?

The InChIKey is MPNGMFBZWGJXRJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29ClN6O7/c1-23(2,3)37-22(32)28-10-8-27(9-11-28)21-25-17-12-16(4-5-18(17)36-21)35-14-15(31)6-7-29-13-19(30(33)34)26-20(29)24/h4-5,12-13,15,31H,6-11,14H2,1-3H3/t15-/m0/s1.

What are the key properties of tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate has a molecular weight of 536.97 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(2S)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70873680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).