2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride

C22H25ClFNO2 — CID 46225699

IUPAC2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)C[C@H]1C[C@@H](F)CN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24FNO2.ClH/c23-19-14-20(15-22(25)26)24(16-19)13-7-12-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18;/h1-6,8-12,19-20H,7,13-16H2,(H,25,26);1H/t19-,20-;/m1./s1
InChIKeyFFCBZUAKNXYRTA-GZJHNZOKSA-N
MW389.90 g/mol
LogP4.82
Rot. Bonds7

About 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride

2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride (PubChem CID 46225699) has the molecular formula C22H25ClFNO2 and a molecular weight of 389.90 g/mol. Its IUPAC name is 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride
PubChem CID46225699
Molecular FormulaC22H25ClFNO2
Molecular Weight389.90 g/mol
Exact Mass389.16
IUPAC Name2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)C[C@H]1C[C@@H](F)CN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24FNO2.ClH/c23-19-14-20(15-22(25)26)24(16-19)13-7-12-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18;/h1-6,8-12,19-20H,7,13-16H2,(H,25,26);1H/t19-,20-;/m1./s1
InChIKeyFFCBZUAKNXYRTA-GZJHNZOKSA-N
XLogP4.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride (CID 46225699) is 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride is Cl.O=C(O)C[C@H]1C[C@@H](F)CN1CCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride?
The InChIKey is FFCBZUAKNXYRTA-GZJHNZOKSA-N. The full InChI is InChI=1S/C22H24FNO2.ClH/c23-19-14-20(15-22(25)26)24(16-19)13-7-12-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18;/h1-6,8-12,19-20H,7,13-16H2,(H,25,26);1H/t19-,20-;/m1./s1.
What are the key properties of 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride?
2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride has a molecular weight of 389.90 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 46225699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).