6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid

C17H22FNO2 — CID 54024716

IUPAC6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid
SMILESCN1C[C@H](CC=CCCC(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO2/c1-19-11-14(5-3-2-4-6-17(20)21)16(12-19)13-7-9-15(18)10-8-13/h2-3,7-10,14,16H,4-6,11-12H2,1H3,(H,20,21)/t14-,16-/m0/s1
InChIKeyLBIZRXFWHFSQBB-HOCLYGCPSA-N
MW291.37 g/mol
LogP3.28
Rot. Bonds6

About 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid

6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid (PubChem CID 54024716) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid
PubChem CID54024716
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid
SMILESCN1C[C@H](CC=CCCC(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO2/c1-19-11-14(5-3-2-4-6-17(20)21)16(12-19)13-7-9-15(18)10-8-13/h2-3,7-10,14,16H,4-6,11-12H2,1H3,(H,20,21)/t14-,16-/m0/s1
InChIKeyLBIZRXFWHFSQBB-HOCLYGCPSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid?
The IUPAC name of 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid (CID 54024716) is 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid?
The canonical SMILES for 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid is CN1C[C@H](CC=CCCC(=O)O)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid?
The InChIKey is LBIZRXFWHFSQBB-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-19-11-14(5-3-2-4-6-17(20)21)16(12-19)13-7-9-15(18)10-8-13/h2-3,7-10,14,16H,4-6,11-12H2,1H3,(H,20,21)/t14-,16-/m0/s1.
What are the key properties of 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid?
6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]hex-4-enoic acid is sourced from PubChem (CID 54024716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).