[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol

C23H29FN2O — CID 29183770

IUPAC[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol
SMILESC/C(=C\c1ccccc1)CNC[C@H]1C[C@@H](CO)N(C)[C@H]1c1ccccc1F
InChIInChI=1S/C23H29FN2O/c1-17(12-18-8-4-3-5-9-18)14-25-15-19-13-20(16-27)26(2)23(19)21-10-6-7-11-22(21)24/h3-12,19-20,23,25,27H,13-16H2,1-2H3/b17-12+/t19-,20+,23-/m1/s1
InChIKeyDKSDXQDZRIUUDQ-IFRKRMDASA-N
MW368.50 g/mol
LogP3.87
Rot. Bonds7

About [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol

[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol (PubChem CID 29183770) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol
PubChem CID29183770
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol
SMILESC/C(=C\c1ccccc1)CNC[C@H]1C[C@@H](CO)N(C)[C@H]1c1ccccc1F
InChIInChI=1S/C23H29FN2O/c1-17(12-18-8-4-3-5-9-18)14-25-15-19-13-20(16-27)26(2)23(19)21-10-6-7-11-22(21)24/h3-12,19-20,23,25,27H,13-16H2,1-2H3/b17-12+/t19-,20+,23-/m1/s1
InChIKeyDKSDXQDZRIUUDQ-IFRKRMDASA-N
XLogP3.87
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol (CID 29183770) is [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol is C/C(=C\c1ccccc1)CNC[C@H]1C[C@@H](CO)N(C)[C@H]1c1ccccc1F.
What is the InChIKey of [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is DKSDXQDZRIUUDQ-IFRKRMDASA-N. The full InChI is InChI=1S/C23H29FN2O/c1-17(12-18-8-4-3-5-9-18)14-25-15-19-13-20(16-27)26(2)23(19)21-10-6-7-11-22(21)24/h3-12,19-20,23,25,27H,13-16H2,1-2H3/b17-12+/t19-,20+,23-/m1/s1.
What are the key properties of [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol?
[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 368.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 29183770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).