1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one

C19H21FN2O2 — CID 120746945

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
SMILESCC(Oc1cccc(F)c1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H21FN2O2/c1-13(24-16-9-5-8-15(20)10-16)19(23)22-11-17(18(21)12-22)14-6-3-2-4-7-14/h2-10,13,17-18H,11-12,21H2,1H3/t13?,17-,18+/m0/s1
InChIKeyOEKAIKHETTWOIK-UGGKNOJYSA-N
MW328.39 g/mol
LogP2.55
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one (PubChem CID 120746945) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
PubChem CID120746945
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
SMILESCC(Oc1cccc(F)c1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H21FN2O2/c1-13(24-16-9-5-8-15(20)10-16)19(23)22-11-17(18(21)12-22)14-6-3-2-4-7-14/h2-10,13,17-18H,11-12,21H2,1H3/t13?,17-,18+/m0/s1
InChIKeyOEKAIKHETTWOIK-UGGKNOJYSA-N
XLogP2.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one
CID 120749772
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 146092639
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 120741850
2-[(2S)-4-[(2R)-2-(3-fluorophenoxy)propanoyl]morpholin-2-yl]acetic acid
CID 125118657
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 125135252
4-[2-(3-fluorophenoxy)propanoyl]piperazine-2,6-dione
CID 66083720

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one (CID 120746945) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one is CC(Oc1cccc(F)c1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
The InChIKey is OEKAIKHETTWOIK-UGGKNOJYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-13(24-16-9-5-8-15(20)10-16)19(23)22-11-17(18(21)12-22)14-6-3-2-4-7-14/h2-10,13,17-18H,11-12,21H2,1H3/t13?,17-,18+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one has a molecular weight of 328.39 g/mol, XLogP of 2.55, 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)propan-1-one is sourced from PubChem (CID 120746945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).