methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate

C22H25F2NO4 — CID 66800370

IUPACmethyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate
SMILESCOC/C=C/C(F)(F)c1cc2ccccc2cc1O[C@@]1(C)CN[C@H](C(=O)OC)C1
InChIInChI=1S/C22H25F2NO4/c1-21(13-18(25-14-21)20(26)28-3)29-19-12-16-8-5-4-7-15(16)11-17(19)22(23,24)9-6-10-27-2/h4-9,11-12,18,25H,10,13-14H2,1-3H3/b9-6+/t18-,21+/m0/s1
InChIKeyMIOMNCYJTFQQHU-HSADQJOGSA-N
MW405.44 g/mol
LogP3.81
Rot. Bonds7

About methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate (PubChem CID 66800370) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate
PubChem CID66800370
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Namemethyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate
SMILESCOC/C=C/C(F)(F)c1cc2ccccc2cc1O[C@@]1(C)CN[C@H](C(=O)OC)C1
InChIInChI=1S/C22H25F2NO4/c1-21(13-18(25-14-21)20(26)28-3)29-19-12-16-8-5-4-7-15(16)11-17(19)22(23,24)9-6-10-27-2/h4-9,11-12,18,25H,10,13-14H2,1-3H3/b9-6+/t18-,21+/m0/s1
InChIKeyMIOMNCYJTFQQHU-HSADQJOGSA-N
XLogP3.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate (CID 66800370) is methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate is COC/C=C/C(F)(F)c1cc2ccccc2cc1O[C@@]1(C)CN[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate?
The InChIKey is MIOMNCYJTFQQHU-HSADQJOGSA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-21(13-18(25-14-21)20(26)28-3)29-19-12-16-8-5-4-7-15(16)11-17(19)22(23,24)9-6-10-27-2/h4-9,11-12,18,25H,10,13-14H2,1-3H3/b9-6+/t18-,21+/m0/s1.
What are the key properties of methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66800370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).