[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone

C19H20FN3O3 — CID 120742357

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20FN3O3/c1-12-7-15(20)8-16(18(12)23(25)26)19(24)22-10-14(9-21)17(11-22)13-5-3-2-4-6-13/h2-8,14,17H,9-11,21H2,1H3/t14-,17+/m1/s1
InChIKeyURQMTJLVYDDCPI-PBHICJAKSA-N
MW357.39 g/mol
LogP2.86
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone (PubChem CID 120742357) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
PubChem CID120742357
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20FN3O3/c1-12-7-15(20)8-16(18(12)23(25)26)19(24)22-10-14(9-21)17(11-22)13-5-3-2-4-6-13/h2-8,14,17H,9-11,21H2,1H3/t14-,17+/m1/s1
InChIKeyURQMTJLVYDDCPI-PBHICJAKSA-N
XLogP2.86
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.86
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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 120744194
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride
CID 120744703
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 120745693
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
CID 120745692
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 120743709
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 120743156
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride
CID 120741762
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone (CID 120742357) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone is Cc1cc(F)cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1[N+](=O)[O-].
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone?
The InChIKey is URQMTJLVYDDCPI-PBHICJAKSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-12-7-15(20)8-16(18(12)23(25)26)19(24)22-10-14(9-21)17(11-22)13-5-3-2-4-6-13/h2-8,14,17H,9-11,21H2,1H3/t14-,17+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone has a molecular weight of 357.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 120742357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).