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

C19H21BrN2O — CID 120746341

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
SMILESN[C@@H]1CN(C(=O)CCc2ccccc2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21BrN2O/c20-17-9-5-4-8-15(17)10-11-19(23)22-12-16(18(21)13-22)14-6-2-1-3-7-14/h1-9,16,18H,10-13,21H2/t16-,18+/m0/s1
InChIKeyQYBNDOPUKZTHEP-FUHWJXTLSA-N
MW373.29 g/mol
LogP3.34
Rot. Bonds4

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one (PubChem CID 120746341) has the molecular formula C19H21BrN2O and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
PubChem CID120746341
Molecular FormulaC19H21BrN2O
Molecular Weight373.29 g/mol
Exact Mass372.08
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
SMILESN[C@@H]1CN(C(=O)CCc2ccccc2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21BrN2O/c20-17-9-5-4-8-15(17)10-11-19(23)22-12-16(18(21)13-22)14-6-2-1-3-7-14/h1-9,16,18H,10-13,21H2/t16-,18+/m0/s1
InChIKeyQYBNDOPUKZTHEP-FUHWJXTLSA-N
XLogP3.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 120748668
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120749607
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124590235
1-(3-aminopiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115277240
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120746608
3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one
CID 121164365
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120749274
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one
CID 120746097

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one (CID 120746341) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one is N[C@@H]1CN(C(=O)CCc2ccccc2Br)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one?
The InChIKey is QYBNDOPUKZTHEP-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21BrN2O/c20-17-9-5-4-8-15(17)10-11-19(23)22-12-16(18(21)13-22)14-6-2-1-3-7-14/h1-9,16,18H,10-13,21H2/t16-,18+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one has a molecular weight of 373.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one is sourced from PubChem (CID 120746341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).