[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone

C18H19N3O4 — CID 120748052

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-25-17-9-13(7-8-16(17)21(23)24)18(22)20-10-14(15(19)11-20)12-5-3-2-4-6-12/h2-9,14-15H,10-11,19H2,1H3/t14-,15+/m0/s1
InChIKeyOYXFNXAJNLKGDW-LSDHHAIUSA-N
MW341.37 g/mol
LogP2.17
Rot. Bonds4

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (PubChem CID 120748052) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
PubChem CID120748052
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-25-17-9-13(7-8-16(17)21(23)24)18(22)20-10-14(15(19)11-20)12-5-3-2-4-6-12/h2-9,14-15H,10-11,19H2,1H3/t14-,15+/m0/s1
InChIKeyOYXFNXAJNLKGDW-LSDHHAIUSA-N
XLogP2.17
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120749859
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120748136
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 120750272
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120748943
(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
CID 169493689
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
CID 120747556
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride
CID 120747843

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (CID 120748052) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is COc1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The InChIKey is OYXFNXAJNLKGDW-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-25-17-9-13(7-8-16(17)21(23)24)18(22)20-10-14(15(19)11-20)12-5-3-2-4-6-12/h2-9,14-15H,10-11,19H2,1H3/t14-,15+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone has a molecular weight of 341.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 120748052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).