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

C31H42FNO4 — CID 123844428

IUPACethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate
SMILESCCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1cccc(C)c1C=CC(=O)OCC
InChIInChI=1S/C31H42FNO4/c1-5-9-30(28-12-7-10-22(3)27(28)15-16-31(35)36-6-2)37-21-26(34)20-33-17-8-11-25(33)18-24-14-13-23(4)29(32)19-24/h7,10,12-16,19,25-26,30,34H,5-6,8-9,11,17-18,20-21H2,1-4H3/t25-,26+,30+/m0/s1
InChIKeyFHMAHCRPJCZRKE-LUXHBGHRSA-N
MW511.68 g/mol
LogP5.94
Rot. Bonds13

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

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate (PubChem CID 123844428) has the molecular formula C31H42FNO4 and a molecular weight of 511.68 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate
PubChem CID123844428
Molecular FormulaC31H42FNO4
Molecular Weight511.68 g/mol
Exact Mass511.31
IUPAC Nameethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate
SMILESCCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1cccc(C)c1C=CC(=O)OCC
InChIInChI=1S/C31H42FNO4/c1-5-9-30(28-12-7-10-22(3)27(28)15-16-31(35)36-6-2)37-21-26(34)20-33-17-8-11-25(33)18-24-14-13-23(4)29(32)19-24/h7,10,12-16,19,25-26,30,34H,5-6,8-9,11,17-18,20-21H2,1-4H3/t25-,26+,30+/m0/s1
InChIKeyFHMAHCRPJCZRKE-LUXHBGHRSA-N
XLogP5.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate (CID 123844428) is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate is CCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1cccc(C)c1C=CC(=O)OCC.
What is the InChIKey of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate?
The InChIKey is FHMAHCRPJCZRKE-LUXHBGHRSA-N. The full InChI is InChI=1S/C31H42FNO4/c1-5-9-30(28-12-7-10-22(3)27(28)15-16-31(35)36-6-2)37-21-26(34)20-33-17-8-11-25(33)18-24-14-13-23(4)29(32)19-24/h7,10,12-16,19,25-26,30,34H,5-6,8-9,11,17-18,20-21H2,1-4H3/t25-,26+,30+/m0/s1.
What are the key properties of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate?
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate has a molecular weight of 511.68 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-6-methylphenyl]prop-2-enoate is sourced from PubChem (CID 123844428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).