3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid

C27H34ClF2NO4 — CID 58581005

About 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid (PubChem CID 58581005) has the molecular formula C27H34ClF2NO4 and a molecular weight of 510.02 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid
• PubChem CID: 58581005
• Molecular Formula: C27H34ClF2NO4
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid
• SMILES: CCc1cc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cc(F)cc(F)c2CCC(=O)O)ccc1Cl
• InChI: InChI=1S/C27H34ClF2NO4/c1-3-19-11-18(6-8-25(19)28)12-21-5-4-10-31(21)15-22(32)16-35-17(2)24-13-20(29)14-26(30)23(24)7-9-27(33)34/h6,8,11,13-14,17,21-22,32H,3-5,7,9-10,12,15-16H2,1-2H3,(H,33,34)/t17-,21+,22-/m1/s1
• InChIKey: UZBQLJYSQGWKMY-VOQZNFBZSA-N
• XLogP: 5.34
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid?

The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid (CID 58581005) is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid.

What is the SMILES notation for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid?

The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid is CCc1cc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cc(F)cc(F)c2CCC(=O)O)ccc1Cl.

What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid?

The InChIKey is UZBQLJYSQGWKMY-VOQZNFBZSA-N. The full InChI is InChI=1S/C27H34ClF2NO4/c1-3-19-11-18(6-8-25(19)28)12-21-5-4-10-31(21)15-22(32)16-35-17(2)24-13-20(29)14-26(30)23(24)7-9-27(33)34/h6,8,11,13-14,17,21-22,32H,3-5,7,9-10,12,15-16H2,1-2H3,(H,33,34)/t17-,21+,22-/m1/s1.

What are the key properties of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid?

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid has a molecular weight of 510.02 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-ethylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,6-difluorophenyl]propanoic acid is sourced from PubChem (CID 58581005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).