tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate

C17H25N5O2 — CID 169325405

IUPACtert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)22-10-4-5-15(12-22)19-11-13-6-8-14(9-7-13)20-21-18/h6-9,15,19H,4-5,10-12H2,1-3H3
InChIKeyBTJXKFHDVZPONO-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate

tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate (PubChem CID 169325405) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
PubChem CID169325405
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nametert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)22-10-4-5-15(12-22)19-11-13-6-8-14(9-7-13)20-21-18/h6-9,15,19H,4-5,10-12H2,1-3H3
InChIKeyBTJXKFHDVZPONO-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
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 3-[(4-formamidophenyl)methylamino]piperidine-1-carboxylate
CID 168653640
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 169357708
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 168608193
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate (CID 169325405) is tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCc2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is BTJXKFHDVZPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)22-10-4-5-15(12-22)19-11-13-6-8-14(9-7-13)20-21-18/h6-9,15,19H,4-5,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate?
tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 169325405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).