methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate

C22H26FNO5 — CID 10135789

IUPACmethyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(Oc3ccc(F)cc3)c2)[C@](C)([C@@H](C)O)C1
InChIInChI=1S/C22H26FNO5/c1-14(25)22(2)13-24(21(26)28-4)12-18(22)15-5-10-19(27-3)20(11-15)29-17-8-6-16(23)7-9-17/h5-11,14,18,25H,12-13H2,1-4H3/t14-,18+,22+/m1/s1
InChIKeyHDACVYQFACQEHT-GHNFSYLKSA-N
MW403.45 g/mol
LogP4.18
Rot. Bonds5

About methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate

methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 10135789) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID10135789
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Namemethyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(Oc3ccc(F)cc3)c2)[C@](C)([C@@H](C)O)C1
InChIInChI=1S/C22H26FNO5/c1-14(25)22(2)13-24(21(26)28-4)12-18(22)15-5-10-19(27-3)20(11-15)29-17-8-6-16(23)7-9-17/h5-11,14,18,25H,12-13H2,1-4H3/t14-,18+,22+/m1/s1
InChIKeyHDACVYQFACQEHT-GHNFSYLKSA-N
XLogP4.18
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate (CID 10135789) is methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](c2ccc(OC)c(Oc3ccc(F)cc3)c2)[C@](C)([C@@H](C)O)C1.
What is the InChIKey of methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is HDACVYQFACQEHT-GHNFSYLKSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-14(25)22(2)13-24(21(26)28-4)12-18(22)15-5-10-19(27-3)20(11-15)29-17-8-6-16(23)7-9-17/h5-11,14,18,25H,12-13H2,1-4H3/t14-,18+,22+/m1/s1.
What are the key properties of methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 403.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10135789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).