[(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate

C22H29FN2O3 — CID 7226447

About [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate

[(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 7226447) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

• Compound Name: [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate
• PubChem CID: 7226447
• Molecular Formula: C22H29FN2O3
• Molecular Weight: 388.48 g/mol
• Exact Mass: 388.22
• IUPAC Name: [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate
• SMILES: CCCC(=O)OC[C@H](O)CN(Cc1cccn1Cc1cccc(F)c1)C1CC1
• InChI: InChI=1S/C22H29FN2O3/c1-2-5-22(27)28-16-21(26)15-25(19-9-10-19)14-20-8-4-11-24(20)13-17-6-3-7-18(23)12-17/h3-4,6-8,11-12,19,21,26H,2,5,9-10,13-16H2,1H3/t21-/m1/s1
• InChIKey: MPDUNNNEEMMFTG-OAQYLSRUSA-N
• XLogP: 3.34
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate?

The IUPAC name of [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate (CID 7226447) is [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate.

What is the SMILES notation for [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate?

The canonical SMILES for [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](O)CN(Cc1cccn1Cc1cccc(F)c1)C1CC1.

What is the InChIKey of [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate?

The InChIKey is MPDUNNNEEMMFTG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-2-5-22(27)28-16-21(26)15-25(19-9-10-19)14-20-8-4-11-24(20)13-17-6-3-7-18(23)12-17/h3-4,6-8,11-12,19,21,26H,2,5,9-10,13-16H2,1H3/t21-/m1/s1.

What are the key properties of [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate?

[(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 388.48 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 7226447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).