[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

C₂₁H₂₃N₅O₃ — CID 41194315

About [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (PubChem CID 41194315) has the molecular formula C₂₁H₂₃N₅O₃ and a molecular weight of 393.45 g/mol. Its IUPAC name is [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

• Compound Name: [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
• PubChem CID: 41194315
• Molecular Formula: C₂₁H₂₃N₅O₃
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.18
• IUPAC Name: [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
• SMILES: C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C21H23N5O3/c1-14(19(27)23-17-10-8-16(9-11-17)21(2,3)4)29-20(28)15-6-5-7-18(12-15)26-13-22-24-25-26/h5-14H,1-4H3,(H,23,27)/t14-/m1/s1
• InChIKey: IOFXWLBOIBDEPB-CQSZACIVSA-N
• XLogP: 3.14
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?

The IUPAC name of [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (CID 41194315) is [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.

What is the SMILES notation for [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?

The canonical SMILES for [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(C(C)(C)C)cc1.

What is the InChIKey of [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?

The InChIKey is IOFXWLBOIBDEPB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14(19(27)23-17-10-8-16(9-11-17)21(2,3)4)29-20(28)15-6-5-7-18(12-15)26-13-22-24-25-26/h5-14H,1-4H3,(H,23,27)/t14-/m1/s1.

What are the key properties of [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?

[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 393.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 41194315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 41194315 — identifiers, structure, computed properties (public domain)

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