[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine

C22H23N3O3 — CID 120769358

IUPAC[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H23N3O3/c23-12-18-13-24(15-21(18)16-4-2-1-3-5-16)14-20-10-11-22(28-20)17-6-8-19(9-7-17)25(26)27/h1-11,18,21H,12-15,23H2/t18-,21+/m1/s1
InChIKeyVYRBENJUXOIJLR-NQIIRXRSSA-N
MW377.44 g/mol
LogP4.03
Rot. Bonds6

About [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120769358) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120769358
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H23N3O3/c23-12-18-13-24(15-21(18)16-4-2-1-3-5-16)14-20-10-11-22(28-20)17-6-8-19(9-7-17)25(26)27/h1-11,18,21H,12-15,23H2/t18-,21+/m1/s1
InChIKeyVYRBENJUXOIJLR-NQIIRXRSSA-N
XLogP4.03
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.03
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

[(3R,4R)-1-[2-(4-nitrophenyl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760160
1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
CID 1375628
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 120758311
[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759953
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967267
[(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759955
[(3R,4R)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758591
[(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 68917211
[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760108
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045324
[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120769288

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120769358) is [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is NC[C@@H]1CN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is VYRBENJUXOIJLR-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H23N3O3/c23-12-18-13-24(15-21(18)16-4-2-1-3-5-16)14-20-10-11-22(28-20)17-6-8-19(9-7-17)25(26)27/h1-11,18,21H,12-15,23H2/t18-,21+/m1/s1.
What are the key properties of [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 377.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120769358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).