[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate

C15H21NO4 — CID 11832780

IUPAC[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](O)CN2C)cc1
InChIInChI=1S/C15H21NO4/c1-10(17)20-15-13(16(2)9-14(15)18)8-11-4-6-12(19-3)7-5-11/h4-7,13-15,18H,8-9H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyLAPUDEYXTMWGPB-ILXRZTDVSA-N
MW279.34 g/mol
LogP0.84
Rot. Bonds4

About [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate

[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate (PubChem CID 11832780) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate
PubChem CID11832780
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](O)CN2C)cc1
InChIInChI=1S/C15H21NO4/c1-10(17)20-15-13(16(2)9-14(15)18)8-11-4-6-12(19-3)7-5-11/h4-7,13-15,18H,8-9H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyLAPUDEYXTMWGPB-ILXRZTDVSA-N
XLogP0.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate (CID 11832780) is [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate is COc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](O)CN2C)cc1.
What is the InChIKey of [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate?
The InChIKey is LAPUDEYXTMWGPB-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(17)20-15-13(16(2)9-14(15)18)8-11-4-6-12(19-3)7-5-11/h4-7,13-15,18H,8-9H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate?
[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate has a molecular weight of 279.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 11832780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).