1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone

C22H26FN3O2 — CID 120746023

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone
SMILESN[C@@H]1CN(C(=O)C(c2ccccc2F)N2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H26FN3O2/c23-19-9-5-4-8-17(19)21(25-10-12-28-13-11-25)22(27)26-14-18(20(24)15-26)16-6-2-1-3-7-16/h1-9,18,20-21H,10-15,24H2/t18-,20+,21?/m0/s1
InChIKeyIPHISBWROQWQSS-PALXJHBUSA-N
MW383.47 g/mol
LogP2.15
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone (PubChem CID 120746023) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone
PubChem CID120746023
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone
SMILESN[C@@H]1CN(C(=O)C(c2ccccc2F)N2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H26FN3O2/c23-19-9-5-4-8-17(19)21(25-10-12-28-13-11-25)22(27)26-14-18(20(24)15-26)16-6-2-1-3-7-16/h1-9,18,20-21H,10-15,24H2/t18-,20+,21?/m0/s1
InChIKeyIPHISBWROQWQSS-PALXJHBUSA-N
XLogP2.15
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone
CID 124593426
(2S)-2-(2-fluorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 124591150
(2R)-2-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 124591149
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-2-morpholin-4-ylethanone;dihydrochloride
CID 120813896
(2R)-2-(2-fluorophenyl)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 124612695
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 120746574
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
2-[1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]cyclopentyl]-1-morpholin-4-ylethanone
CID 120746493

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone (CID 120746023) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone is N[C@@H]1CN(C(=O)C(c2ccccc2F)N2CCOCC2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone?
The InChIKey is IPHISBWROQWQSS-PALXJHBUSA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-19-9-5-4-8-17(19)21(25-10-12-28-13-11-25)22(27)26-14-18(20(24)15-26)16-6-2-1-3-7-16/h1-9,18,20-21H,10-15,24H2/t18-,20+,21?/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone has a molecular weight of 383.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenyl)-2-morpholin-4-ylethanone is sourced from PubChem (CID 120746023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).