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

C19H21BrN2O2 — CID 120749772

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H21BrN2O2/c1-13(24-16-9-7-15(20)8-10-16)19(23)22-11-17(18(21)12-22)14-5-3-2-4-6-14/h2-10,13,17-18H,11-12,21H2,1H3/t13?,17-,18+/m0/s1
InChIKeyOUOIIGSJGNQKIH-UGGKNOJYSA-N
MW389.29 g/mol
LogP3.17
Rot. Bonds4

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one (PubChem CID 120749772) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one
PubChem CID120749772
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H21BrN2O2/c1-13(24-16-9-7-15(20)8-10-16)19(23)22-11-17(18(21)12-22)14-5-3-2-4-6-14/h2-10,13,17-18H,11-12,21H2,1H3/t13?,17-,18+/m0/s1
InChIKeyOUOIIGSJGNQKIH-UGGKNOJYSA-N
XLogP3.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.17
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-fluorophenoxy)propan-1-one
CID 120746945
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 63106235
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 120741850
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
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride
CID 120655634
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 120748607
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
2-(4-bromophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66261639
2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916938
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one (CID 120749772) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one is CC(Oc1ccc(Br)cc1)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-(4-bromophenoxy)propan-1-one?
The InChIKey is OUOIIGSJGNQKIH-UGGKNOJYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-13(24-16-9-7-15(20)8-10-16)19(23)22-11-17(18(21)12-22)14-5-3-2-4-6-14/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-(4-bromophenoxy)propan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one has a molecular weight of 389.29 g/mol, XLogP of 3.17, 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-(4-bromophenoxy)propan-1-one is sourced from PubChem (CID 120749772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).