(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate

C20H20N4O4 — CID 174540465

IUPAC(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CC(CN=[N+]=[N-])C(c3ccccc3)C2)cc1
InChIInChI=1S/C20H20N4O4/c1-27-19(25)15-7-9-17(10-8-15)28-20(26)24-12-16(11-22-23-21)18(13-24)14-5-3-2-4-6-14/h2-10,16,18H,11-13H2,1H3
InChIKeyJUYMVFORWVSWHK-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.00
Rot. Bonds5

About (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate

(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 174540465) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate
PubChem CID174540465
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CC(CN=[N+]=[N-])C(c3ccccc3)C2)cc1
InChIInChI=1S/C20H20N4O4/c1-27-19(25)15-7-9-17(10-8-15)28-20(26)24-12-16(11-22-23-21)18(13-24)14-5-3-2-4-6-14/h2-10,16,18H,11-13H2,1H3
InChIKeyJUYMVFORWVSWHK-UHFFFAOYSA-N
XLogP4.00
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 174554951
(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 68911676
(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 68911686
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
(4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate
CID 91343396
(4-methoxycarbonylphenyl) 4-methylpiperidine-1-carboxylate
CID 70372833
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid
CID 68909894
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 120742751
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
methyl benzoate azide
CID 161139797
dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate
CID 25108192

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate (CID 174540465) is (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate is COC(=O)c1ccc(OC(=O)N2CC(CN=[N+]=[N-])C(c3ccccc3)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is JUYMVFORWVSWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-19(25)15-7-9-17(10-8-15)28-20(26)24-12-16(11-22-23-21)18(13-24)14-5-3-2-4-6-14/h2-10,16,18H,11-13H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate?
(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 174540465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).