[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C20H23N3O4 — CID 8732249

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8732249) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
• PubChem CID: 8732249
• Molecular Formula: C20H23N3O4
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.17
• IUPAC Name: [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
• SMILES: Cc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c(C)n1Cc1ccco1
• InChI: InChI=1S/C20H23N3O4/c1-13-9-17(14(2)23(13)10-16-5-4-8-26-16)19(25)27-11-18(24)22-20(3,12-21)15-6-7-15/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,22,24)/t20-/m1/s1
• InChIKey: VTUBVFJYAVOXSQ-HXUWFJFHSA-N
• XLogP: 2.71
• TPSA: 97.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 8732249) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c(C)n1Cc1ccco1.

What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

The InChIKey is VTUBVFJYAVOXSQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13-9-17(14(2)23(13)10-16-5-4-8-26-16)19(25)27-11-18(24)22-20(3,12-21)15-6-7-15/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,22,24)/t20-/m1/s1.

What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8732249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).