N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide

C20H22ClN3O3 — CID 163378921

About N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 163378921) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 163378921
• Molecular Formula: C20H22ClN3O3
• Molecular Weight: 387.87 g/mol
• Exact Mass: 387.13
• IUPAC Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
• SMILES: CN1CC(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)CC1=O
• InChI: InChI=1S/C20H22ClN3O3/c1-24-10-11(4-17(24)25)18(26)22-14-8-20(9-14)6-12(7-20)19-23-15-5-13(21)2-3-16(15)27-19/h2-3,5,11-12,14H,4,6-10H2,1H3,(H,22,26)
• InChIKey: JFWDFJVMBNSISG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.87
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide (CID 163378921) is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide is CN1CC(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)CC1=O.

What is the InChIKey of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide?

The InChIKey is JFWDFJVMBNSISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-24-10-11(4-17(24)25)18(26)22-14-8-20(9-14)6-12(7-20)19-23-15-5-13(21)2-3-16(15)27-19/h2-3,5,11-12,14H,4,6-10H2,1H3,(H,22,26).

What are the key properties of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide?

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 163378921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).