1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride

C18H20ClFN2O2 — CID 120749831

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)COc2cccc(F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19FN2O2.ClH/c19-14-7-4-8-15(9-14)23-12-18(22)21-10-16(17(20)11-21)13-5-2-1-3-6-13;/h1-9,16-17H,10-12,20H2;1H/t16-,17+;/m0./s1
InChIKeyPNTWAGSWJPPUEL-MCJVGQIASA-N
MW350.82 g/mol
LogP2.58
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride (PubChem CID 120749831) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
PubChem CID120749831
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)COc2cccc(F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19FN2O2.ClH/c19-14-7-4-8-15(9-14)23-12-18(22)21-10-16(17(20)11-21)13-5-2-1-3-6-13;/h1-9,16-17H,10-12,20H2;1H/t16-,17+;/m0./s1
InChIKeyPNTWAGSWJPPUEL-MCJVGQIASA-N
XLogP2.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
CID 120747627
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 120747954
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 72907199
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 120746945
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 120742673
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
CID 120744738
N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 120747606
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
CID 120750141
2-(3-fluorophenoxy)-1-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 154837948
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 120746345

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride (CID 120749831) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)COc2cccc(F)c2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride?
The InChIKey is PNTWAGSWJPPUEL-MCJVGQIASA-N. The full InChI is InChI=1S/C18H19FN2O2.ClH/c19-14-7-4-8-15(9-14)23-12-18(22)21-10-16(17(20)11-21)13-5-2-1-3-6-13;/h1-9,16-17H,10-12,20H2;1H/t16-,17+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride has a molecular weight of 350.82 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120749831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).