(2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine

C21H24FNO3 — CID 53382141

IUPAC(2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine
SMILESC=C[C@H]1[C@H](OCc2ccccc2)[C@@H](F)[C@H](COCc2ccccc2)N1O
InChIInChI=1S/C21H24FNO3/c1-2-18-21(26-14-17-11-7-4-8-12-17)20(22)19(23(18)24)15-25-13-16-9-5-3-6-10-16/h2-12,18-21,24H,1,13-15H2/t18-,19-,20-,21-/m0/s1
InChIKeyWCSRVLQZPLFBKT-TUFLPTIASA-N
MW357.42 g/mol
LogP3.75
Rot. Bonds8

About (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine

(2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 53382141) has the molecular formula C21H24FNO3 and a molecular weight of 357.42 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID53382141
Molecular FormulaC21H24FNO3
Molecular Weight357.42 g/mol
Exact Mass357.17
IUPAC Name(2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine
SMILESC=C[C@H]1[C@H](OCc2ccccc2)[C@@H](F)[C@H](COCc2ccccc2)N1O
InChIInChI=1S/C21H24FNO3/c1-2-18-21(26-14-17-11-7-4-8-12-17)20(22)19(23(18)24)15-25-13-16-9-5-3-6-10-16/h2-12,18-21,24H,1,13-15H2/t18-,19-,20-,21-/m0/s1
InChIKeyWCSRVLQZPLFBKT-TUFLPTIASA-N
XLogP3.75
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-1-hydroxy-2-(2-methylprop-2-enyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 122363134
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2R,3S,4R,5R,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxane
CID 102459892
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
(4R,5R)-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 138518451
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine (CID 53382141) is (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine is C=C[C@H]1[C@H](OCc2ccccc2)[C@@H](F)[C@H](COCc2ccccc2)N1O.
What is the InChIKey of (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is WCSRVLQZPLFBKT-TUFLPTIASA-N. The full InChI is InChI=1S/C21H24FNO3/c1-2-18-21(26-14-17-11-7-4-8-12-17)20(22)19(23(18)24)15-25-13-16-9-5-3-6-10-16/h2-12,18-21,24H,1,13-15H2/t18-,19-,20-,21-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine?
(2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 357.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 53382141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).