methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate

C24H30FNO6 — CID 10216932

IUPACmethyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OCCOc3ccc(F)cc3)c2)[C@](C)([C@@H](C)O)C1
InChIInChI=1S/C24H30FNO6/c1-16(27)24(2)15-26(23(28)30-4)14-20(24)17-5-10-21(29-3)22(13-17)32-12-11-31-19-8-6-18(25)7-9-19/h5-10,13,16,20,27H,11-12,14-15H2,1-4H3/t16-,20+,24+/m1/s1
InChIKeyVDZCPGGDXWYVPG-NKNQFRNOSA-N
MW447.50 g/mol
LogP3.84
Rot. Bonds8

About methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate

methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 10216932) has the molecular formula C24H30FNO6 and a molecular weight of 447.50 g/mol. Its IUPAC name is methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID10216932
Molecular FormulaC24H30FNO6
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Namemethyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OCCOc3ccc(F)cc3)c2)[C@](C)([C@@H](C)O)C1
InChIInChI=1S/C24H30FNO6/c1-16(27)24(2)15-26(23(28)30-4)14-20(24)17-5-10-21(29-3)22(13-17)32-12-11-31-19-8-6-18(25)7-9-19/h5-10,13,16,20,27H,11-12,14-15H2,1-4H3/t16-,20+,24+/m1/s1
InChIKeyVDZCPGGDXWYVPG-NKNQFRNOSA-N
XLogP3.84
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate (CID 10216932) is methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](c2ccc(OC)c(OCCOc3ccc(F)cc3)c2)[C@](C)([C@@H](C)O)C1.
What is the InChIKey of methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is VDZCPGGDXWYVPG-NKNQFRNOSA-N. The full InChI is InChI=1S/C24H30FNO6/c1-16(27)24(2)15-26(23(28)30-4)14-20(24)17-5-10-21(29-3)22(13-17)32-12-11-31-19-8-6-18(25)7-9-19/h5-10,13,16,20,27H,11-12,14-15H2,1-4H3/t16-,20+,24+/m1/s1.
What are the key properties of methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10216932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).