ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate

About ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate

ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate (PubChem CID 58581190) has the molecular formula C30H39F2NO4 and a molecular weight of 515.64 g/mol. Its IUPAC name is ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name	ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate
PubChem CID	58581190
Molecular Formula	C30H39F2NO4
Molecular Weight	515.64 g/mol
Exact Mass	515.28
IUPAC Name	ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate
SMILES	CCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1cccc(F)c1/C=C/C(=O)OCC
InChI	InChI=1S/C30H39F2NO4/c1-4-8-29(26-10-6-11-27(31)25(26)14-15-30(35)36-5-2)37-20-24(34)19-33-16-7-9-23(33)17-22-13-12-21(3)28(32)18-22/h6,10-15,18,23-24,29,34H,4-5,7-9,16-17,19-20H2,1-3H3/b15-14+/t23-,24+,29+/m0/s1
InChIKey	SAUKYEQAIUGHOM-HDWSHTFCSA-N
XLogP	5.78
TPSA	59.00 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate (CID 58581190) is ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate is CCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1cccc(F)c1/C=C/C(=O)OCC.

What is the InChIKey of ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate?

The InChIKey is SAUKYEQAIUGHOM-HDWSHTFCSA-N. The full InChI is InChI=1S/C30H39F2NO4/c1-4-8-29(26-10-6-11-27(31)25(26)14-15-30(35)36-5-2)37-20-24(34)19-33-16-7-9-23(33)17-22-13-12-21(3)28(32)18-22/h6,10-15,18,23-24,29,34H,4-5,7-9,16-17,19-20H2,1-3H3/b15-14+/t23-,24+,29+/m0/s1.

What are the key properties of ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate?

ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate has a molecular weight of 515.64 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58581190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).