(2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine

C17H24FNO2 — CID 58778459

IUPAC(2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine
SMILESCN1C[C@@H](F)C[C@H]1COC/C=C\COCc1ccccc1
InChIInChI=1S/C17H24FNO2/c1-19-12-16(18)11-17(19)14-21-10-6-5-9-20-13-15-7-3-2-4-8-15/h2-8,16-17H,9-14H2,1H3/b6-5-/t16-,17-/m0/s1
InChIKeyNRDVCLQVUTXMLL-JEZUCGJFSA-N
MW293.38 g/mol
LogP2.82
Rot. Bonds8

About (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine

(2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine (PubChem CID 58778459) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine
PubChem CID58778459
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name(2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine
SMILESCN1C[C@@H](F)C[C@H]1COC/C=C\COCc1ccccc1
InChIInChI=1S/C17H24FNO2/c1-19-12-16(18)11-17(19)14-21-10-6-5-9-20-13-15-7-3-2-4-8-15/h2-8,16-17H,9-14H2,1H3/b6-5-/t16-,17-/m0/s1
InChIKeyNRDVCLQVUTXMLL-JEZUCGJFSA-N
XLogP2.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine?
The IUPAC name of (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine (CID 58778459) is (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine.
What is the SMILES notation for (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine?
The canonical SMILES for (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine is CN1C[C@@H](F)C[C@H]1COC/C=C\COCc1ccccc1.
What is the InChIKey of (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine?
The InChIKey is NRDVCLQVUTXMLL-JEZUCGJFSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-19-12-16(18)11-17(19)14-21-10-6-5-9-20-13-15-7-3-2-4-8-15/h2-8,16-17H,9-14H2,1H3/b6-5-/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine?
(2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine has a molecular weight of 293.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine is sourced from PubChem (CID 58778459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).