tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate

C24H29N5O5 — CID 168548161

About tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate (PubChem CID 168548161) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate
• PubChem CID: 168548161
• Molecular Formula: C24H29N5O5
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.22
• IUPAC Name: tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate
• SMILES: COC(=O)c1c(N)c(C#N)cn1-c1c(C)cccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C24H29N5O5/c1-15-7-6-8-17(19(15)29-14-16(13-25)18(26)20(29)22(31)33-5)21(30)27-9-11-28(12-10-27)23(32)34-24(2,3)4/h6-8,14H,9-12,26H2,1-5H3
• InChIKey: DRYNRSKDJZDBLZ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 130.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate (CID 168548161) is tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(C)cccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate?

The InChIKey is DRYNRSKDJZDBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-15-7-6-8-17(19(15)29-14-16(13-25)18(26)20(29)22(31)33-5)21(30)27-9-11-28(12-10-27)23(32)34-24(2,3)4/h6-8,14H,9-12,26H2,1-5H3.

What are the key properties of tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate?

tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 168548161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).