[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride

C22H26ClFN2O2 — CID 120749541

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)C2(c3cccc(F)c3)CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H25FN2O2.ClH/c23-18-8-4-7-17(13-18)22(9-11-27-12-10-22)21(26)25-14-19(20(24)15-25)16-5-2-1-3-6-16;/h1-8,13,19-20H,9-12,14-15,24H2;1H/t19-,20+;/m0./s1
InChIKeyTWNALBOFFFWHMG-CMXBXVFLSA-N
MW404.91 g/mol
LogP3.25
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride (PubChem CID 120749541) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
PubChem CID120749541
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)C2(c3cccc(F)c3)CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H25FN2O2.ClH/c23-18-8-4-7-17(13-18)22(9-11-27-12-10-22)21(26)25-14-19(20(24)15-25)16-5-2-1-3-6-16;/h1-8,13,19-20H,9-12,14-15,24H2;1H/t19-,20+;/m0./s1
InChIKeyTWNALBOFFFWHMG-CMXBXVFLSA-N
XLogP3.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

[4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone
CID 126797777
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120747893
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120658609
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
CID 120746793
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120818399
(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholine-2-carboxylic acid
CID 125150565
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 120748607
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120745672
2-[(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133780
[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 110148569

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride (CID 120749541) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)C2(c3cccc(F)c3)CCOCC2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride?
The InChIKey is TWNALBOFFFWHMG-CMXBXVFLSA-N. The full InChI is InChI=1S/C22H25FN2O2.ClH/c23-18-8-4-7-17(13-18)22(9-11-27-12-10-22)21(26)25-14-19(20(24)15-25)16-5-2-1-3-6-16;/h1-8,13,19-20H,9-12,14-15,24H2;1H/t19-,20+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride has a molecular weight of 404.91 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120749541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).