(2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride

C21H23ClFNO2 — CID 46225730

IUPAC(2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](F)CN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22FNO2.ClH/c22-18-14-20(21(24)25)23(15-18)13-7-12-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-12,18,20H,7,13-15H2,(H,24,25);1H/t18-,20-;/m0./s1
InChIKeyPYNVAQCIVBRKTO-MKSBGGEFSA-N
MW375.87 g/mol
LogP4.43
Rot. Bonds6

About (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride

(2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 46225730) has the molecular formula C21H23ClFNO2 and a molecular weight of 375.87 g/mol. Its IUPAC name is (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID46225730
Molecular FormulaC21H23ClFNO2
Molecular Weight375.87 g/mol
Exact Mass375.14
IUPAC Name(2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](F)CN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22FNO2.ClH/c22-18-14-20(21(24)25)23(15-18)13-7-12-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-12,18,20H,7,13-15H2,(H,24,25);1H/t18-,20-;/m0./s1
InChIKeyPYNVAQCIVBRKTO-MKSBGGEFSA-N
XLogP4.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride (CID 46225730) is (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1C[C@H](F)CN1CCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is PYNVAQCIVBRKTO-MKSBGGEFSA-N. The full InChI is InChI=1S/C21H22FNO2.ClH/c22-18-14-20(21(24)25)23(15-18)13-7-12-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-12,18,20H,7,13-15H2,(H,24,25);1H/t18-,20-;/m0./s1.
What are the key properties of (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 375.87 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 46225730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).