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

C29H38FNO4 — CID 123468272

IUPACethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C)c1C(C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C29H38FNO4/c1-5-34-28(33)14-13-24-9-6-8-21(3)29(24)22(4)35-19-26(32)18-31-15-7-10-25(31)16-23-12-11-20(2)27(30)17-23/h6,8-9,11-14,17,22,25-26,32H,5,7,10,15-16,18-19H2,1-4H3/t22?,25-,26+/m0/s1
InChIKeyCAKPGAVSUZRHJX-QMXUZLBISA-N
MW483.62 g/mol
LogP5.16
Rot. Bonds11

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

ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate (PubChem CID 123468272) has the molecular formula C29H38FNO4 and a molecular weight of 483.62 g/mol. Its IUPAC name is ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate
PubChem CID123468272
Molecular FormulaC29H38FNO4
Molecular Weight483.62 g/mol
Exact Mass483.28
IUPAC Nameethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C)c1C(C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C29H38FNO4/c1-5-34-28(33)14-13-24-9-6-8-21(3)29(24)22(4)35-19-26(32)18-31-15-7-10-25(31)16-23-12-11-20(2)27(30)17-23/h6,8-9,11-14,17,22,25-26,32H,5,7,10,15-16,18-19H2,1-4H3/t22?,25-,26+/m0/s1
InChIKeyCAKPGAVSUZRHJX-QMXUZLBISA-N
XLogP5.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate (CID 123468272) is ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(C)c1C(C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate?
The InChIKey is CAKPGAVSUZRHJX-QMXUZLBISA-N. The full InChI is InChI=1S/C29H38FNO4/c1-5-34-28(33)14-13-24-9-6-8-21(3)29(24)22(4)35-19-26(32)18-31-15-7-10-25(31)16-23-12-11-20(2)27(30)17-23/h6,8-9,11-14,17,22,25-26,32H,5,7,10,15-16,18-19H2,1-4H3/t22?,25-,26+/m0/s1.
What are the key properties of ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate?
ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate has a molecular weight of 483.62 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate is sourced from PubChem (CID 123468272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).