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

C18H19N3O3 — CID 120747117

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESN[C@@H]1CN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19N3O3/c19-17-12-20(11-16(17)14-4-2-1-3-5-14)18(22)10-13-6-8-15(9-7-13)21(23)24/h1-9,16-17H,10-12,19H2/t16-,17+/m0/s1
InChIKeyCYADBKFHWJTZJM-DLBZAZTESA-N
MW325.37 g/mol
LogP2.09
Rot. Bonds4

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 120747117) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID120747117
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESN[C@@H]1CN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19N3O3/c19-17-12-20(11-16(17)14-4-2-1-3-5-14)18(22)10-13-6-8-15(9-7-13)21(23)24/h1-9,16-17H,10-12,19H2/t16-,17+/m0/s1
InChIKeyCYADBKFHWJTZJM-DLBZAZTESA-N
XLogP2.09
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 120748674
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone;hydrochloride
CID 120747455
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 120749619
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]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 79992733
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120748943
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 120748173
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
CID 120746341

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone (CID 120747117) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone is N[C@@H]1CN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is CYADBKFHWJTZJM-DLBZAZTESA-N. The full InChI is InChI=1S/C18H19N3O3/c19-17-12-20(11-16(17)14-4-2-1-3-5-14)18(22)10-13-6-8-15(9-7-13)21(23)24/h1-9,16-17H,10-12,19H2/t16-,17+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 325.37 g/mol, XLogP of 2.09, 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-(4-nitrophenyl)ethanone is sourced from PubChem (CID 120747117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).