[3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate

C20H23N5O3 — CID 135076986

IUPAC[3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate
SMILESCC(C)(C)NC(=O)C(OC(=O)c1ccccn1)C(Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C20H23N5O3/c1-20(2,3)23-18(26)17(28-19(27)15-11-7-8-12-22-15)16(24-25-21)13-14-9-5-4-6-10-14/h4-12,16-17H,13H2,1-3H3,(H,23,26)
InChIKeyPOARHJYFLGOCKG-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.44
Rot. Bonds7

About [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate

[3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate (PubChem CID 135076986) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate
PubChem CID135076986
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate
SMILESCC(C)(C)NC(=O)C(OC(=O)c1ccccn1)C(Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C20H23N5O3/c1-20(2,3)23-18(26)17(28-19(27)15-11-7-8-12-22-15)16(24-25-21)13-14-9-5-4-6-10-14/h4-12,16-17H,13H2,1-3H3,(H,23,26)
InChIKeyPOARHJYFLGOCKG-UHFFFAOYSA-N
XLogP3.44
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate?
The IUPAC name of [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate (CID 135076986) is [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate.
What is the SMILES notation for [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate?
The canonical SMILES for [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate is CC(C)(C)NC(=O)C(OC(=O)c1ccccn1)C(Cc1ccccc1)N=[N+]=[N-].
What is the InChIKey of [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate?
The InChIKey is POARHJYFLGOCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-20(2,3)23-18(26)17(28-19(27)15-11-7-8-12-22-15)16(24-25-21)13-14-9-5-4-6-10-14/h4-12,16-17H,13H2,1-3H3,(H,23,26).
What are the key properties of [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate?
[3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-azido-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 135076986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).