tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate

C18H23F3N4O3 — CID 174214698

IUPACtert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C(N=[N+]=[N-])C1
InChIInChI=1S/C18H23F3N4O3/c1-17(2,3)28-16(26)25-9-8-15(14(10-25)23-24-22)27-11-12-4-6-13(7-5-12)18(19,20)21/h4-7,14-15H,8-11H2,1-3H3
InChIKeyRLWDQYLZBHFZJN-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate

tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate (PubChem CID 174214698) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
PubChem CID174214698
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Nametert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C(N=[N+]=[N-])C1
InChIInChI=1S/C18H23F3N4O3/c1-17(2,3)28-16(26)25-9-8-15(14(10-25)23-24-22)27-11-12-4-6-13(7-5-12)18(19,20)21/h4-7,14-15H,8-11H2,1-3H3
InChIKeyRLWDQYLZBHFZJN-UHFFFAOYSA-N
XLogP4.91
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
tert-butyl (3R,4S,5S)-3-azido-5-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 102314908
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl (3R,4R)-3-azido-4-(methoxymethoxy)piperidine-1-carboxylate
CID 118329695
tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 71524465
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921
tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate (CID 174214698) is tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C(N=[N+]=[N-])C1.
What is the InChIKey of tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The InChIKey is RLWDQYLZBHFZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-17(2,3)28-16(26)25-9-8-15(14(10-25)23-24-22)27-11-12-4-6-13(7-5-12)18(19,20)21/h4-7,14-15H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 174214698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).