(E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid

About (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid

(E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid (PubChem CID 67422648) has the molecular formula C29H38FNO4 and a molecular weight of 483.62 g/mol. Its IUPAC name is (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid
PubChem CID	67422648
Molecular Formula	C29H38FNO4
Molecular Weight	483.62 g/mol
Exact Mass	483.28
IUPAC Name	(E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid
SMILES	CC/C(=C\C(=O)O)c1c(C)cccc1[C@@H](C)OC[C@@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChI	InChI=1S/C29H38FNO4/c1-5-23(16-28(33)34)29-20(3)8-6-10-26(29)21(4)35-18-25(32)17-31-13-7-9-24(31)14-22-12-11-19(2)27(30)15-22/h6,8,10-12,15-16,21,24-25,32H,5,7,9,13-14,17-18H2,1-4H3,(H,33,34)/b23-16+/t21-,24+,25+/m1/s1
InChIKey	XSPTUPDCKKXKHR-RVSDVQBASA-N
XLogP	5.47
TPSA	70.00 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid?

The IUPAC name of (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid (CID 67422648) is (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid?

The canonical SMILES for (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid is CC/C(=C\C(=O)O)c1c(C)cccc1[C@@H](C)OC[C@@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.

What is the InChIKey of (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid?

The InChIKey is XSPTUPDCKKXKHR-RVSDVQBASA-N. The full InChI is InChI=1S/C29H38FNO4/c1-5-23(16-28(33)34)29-20(3)8-6-10-26(29)21(4)35-18-25(32)17-31-13-7-9-24(31)14-22-12-11-19(2)27(30)15-22/h6,8,10-12,15-16,21,24-25,32H,5,7,9,13-14,17-18H2,1-4H3,(H,33,34)/b23-16+/t21-,24+,25+/m1/s1.

What are the key properties of (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid?

(E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid has a molecular weight of 483.62 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-methylphenyl]pent-2-enoic acid is sourced from PubChem (CID 67422648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).