tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate

C17H25N5O2 — CID 169325722

IUPACtert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)22-11-5-4-6-15(22)12-19-13-7-9-14(10-8-13)20-21-18/h7-10,15,19H,4-6,11-12H2,1-3H3
InChIKeyQQUVZWFIWUREBI-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate

tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate (PubChem CID 169325722) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate
PubChem CID169325722
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nametert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)22-11-5-4-6-15(22)12-19-13-7-9-14(10-8-13)20-21-18/h7-10,15,19H,4-6,11-12H2,1-3H3
InChIKeyQQUVZWFIWUREBI-UHFFFAOYSA-N
XLogP4.83
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
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 (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002
tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 107700259
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239
tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[[(4-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxylate
CID 23450132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate (CID 169325722) is tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate?
The InChIKey is QQUVZWFIWUREBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)22-11-5-4-6-15(22)12-19-13-7-9-14(10-8-13)20-21-18/h7-10,15,19H,4-6,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169325722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).