tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate

C17H22N4O5 — CID 70068824

IUPACtert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate
SMILES[H]/N=C(\N)c1nc(C2=NOC(OC(=O)CC)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N4O5/c1-5-12(22)24-13-8-11(21-26-13)10-7-6-9(14(20-10)15(18)19)16(23)25-17(2,3)4/h6-7,13H,5,8H2,1-4H3,(H3,18,19)
InChIKeyYTEPJOAOEJTXTA-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.72
Rot. Bonds5

About tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate

tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate (PubChem CID 70068824) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate
PubChem CID70068824
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate
SMILES[H]/N=C(\N)c1nc(C2=NOC(OC(=O)CC)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N4O5/c1-5-12(22)24-13-8-11(21-26-13)10-7-6-9(14(20-10)15(18)19)16(23)25-17(2,3)4/h6-7,13H,5,8H2,1-4H3,(H3,18,19)
InChIKeyYTEPJOAOEJTXTA-UHFFFAOYSA-N
XLogP1.72
TPSA136.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 176860998
Tert-butyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 85888219
methyl 6-methyl-2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
CID 102079071
Ethyl 2-ureidooxymethyl-6-phenylnicotinate
CID 129787013
Ethyl 2-methyl-6-propylnicotinate
CID 3015957
Methyl 15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-12-carboxylate
CID 11832193
Ethyl 2-(3-ethoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-3-carboxylate
CID 14975205
Ethyl 6-(tert-butyl)-2-methylnicotinate
CID 53404716
Tert-butyl 4-carbamimidoyl-2-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
CID 53830596
2-[3-[6-Carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
CID 54286664
Tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
CID 54376718
tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
CID 57033436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate (CID 70068824) is tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate is [H]/N=C(\N)c1nc(C2=NOC(OC(=O)CC)C2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate?
The InChIKey is YTEPJOAOEJTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-5-12(22)24-13-8-11(21-26-13)10-7-6-9(14(20-10)15(18)19)16(23)25-17(2,3)4/h6-7,13H,5,8H2,1-4H3,(H3,18,19).
What are the key properties of tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate?
tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate is sourced from PubChem (CID 70068824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).