tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate

C19H27FN4O3 — CID 58011530

IUPACtert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN=[N+]=[N-])c2cccc(F)c2)C1
InChIInChI=1S/C19H27FN4O3/c1-19(2,3)27-18(25)24-10-5-7-15(13-24)17(26-11-9-22-23-21)14-6-4-8-16(20)12-14/h4,6,8,12,15,17H,5,7,9-11,13H2,1-3H3/t15-,17+/m1/s1
InChIKeyUPKIQRXZEFBUMB-WBVHZDCISA-N
MW378.45 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 58011530) has the molecular formula C19H27FN4O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID58011530
Molecular FormulaC19H27FN4O3
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Nametert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN=[N+]=[N-])c2cccc(F)c2)C1
InChIInChI=1S/C19H27FN4O3/c1-19(2,3)27-18(25)24-10-5-7-15(13-24)17(26-11-9-22-23-21)14-6-4-8-16(20)12-14/h4,6,8,12,15,17H,5,7,9-11,13H2,1-3H3/t15-,17+/m1/s1
InChIKeyUPKIQRXZEFBUMB-WBVHZDCISA-N
XLogP4.84
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate (CID 58011530) is tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN=[N+]=[N-])c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is UPKIQRXZEFBUMB-WBVHZDCISA-N. The full InChI is InChI=1S/C19H27FN4O3/c1-19(2,3)27-18(25)24-10-5-7-15(13-24)17(26-11-9-22-23-21)14-6-4-8-16(20)12-14/h4,6,8,12,15,17H,5,7,9-11,13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-2-azidoethoxy-(3-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58011530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).