ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate

C29H40FNO4 — CID 118486746

IUPACethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccccc1[C@@H](C)OC[C@H](O)CN1CCC1Cc1ccc(C)c(F)c1
InChIInChI=1S/C29H40FNO4/c1-4-34-29(33)12-8-6-10-24-9-5-7-11-27(24)22(3)35-20-26(32)19-31-16-15-25(31)17-23-14-13-21(2)28(30)18-23/h5,7,9,11,13-14,18,22,25-26,32H,4,6,8,10,12,15-17,19-20H2,1-3H3/t22-,25?,26-/m1/s1
InChIKeyJWMHZLSOYRCWKP-ROJAKFQKSA-N
MW485.64 g/mol
LogP5.17
Rot. Bonds14

About ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate

ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate (PubChem CID 118486746) has the molecular formula C29H40FNO4 and a molecular weight of 485.64 g/mol. Its IUPAC name is ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate
PubChem CID118486746
Molecular FormulaC29H40FNO4
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Nameethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccccc1[C@@H](C)OC[C@H](O)CN1CCC1Cc1ccc(C)c(F)c1
InChIInChI=1S/C29H40FNO4/c1-4-34-29(33)12-8-6-10-24-9-5-7-11-27(24)22(3)35-20-26(32)19-31-16-15-25(31)17-23-14-13-21(2)28(30)18-23/h5,7,9,11,13-14,18,22,25-26,32H,4,6,8,10,12,15-17,19-20H2,1-3H3/t22-,25?,26-/m1/s1
InChIKeyJWMHZLSOYRCWKP-ROJAKFQKSA-N
XLogP5.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate?
The IUPAC name of ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate (CID 118486746) is ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate?
The canonical SMILES for ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate is CCOC(=O)CCCCc1ccccc1[C@@H](C)OC[C@H](O)CN1CCC1Cc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate?
The InChIKey is JWMHZLSOYRCWKP-ROJAKFQKSA-N. The full InChI is InChI=1S/C29H40FNO4/c1-4-34-29(33)12-8-6-10-24-9-5-7-11-27(24)22(3)35-20-26(32)19-31-16-15-25(31)17-23-14-13-21(2)28(30)18-23/h5,7,9,11,13-14,18,22,25-26,32H,4,6,8,10,12,15-17,19-20H2,1-3H3/t22-,25?,26-/m1/s1.
What are the key properties of ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate?
ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate has a molecular weight of 485.64 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate is sourced from PubChem (CID 118486746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).