tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate

C17H24N4O5 — CID 54376718

IUPACtert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
SMILES[H]/N=C(\N)c1nc(C2CC(CC(=O)OC)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O5/c1-17(2,3)25-16(23)10-5-6-11(20-14(10)15(18)19)12-7-9(26-21-12)8-13(22)24-4/h5-6,9,12,21H,7-8H2,1-4H3,(H3,18,19)
InChIKeyUXAHFCHMMYKWGZ-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.22
Rot. Bonds5

About tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate

tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate (PubChem CID 54376718) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
PubChem CID54376718
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nametert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
SMILES[H]/N=C(\N)c1nc(C2CC(CC(=O)OC)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O5/c1-17(2,3)25-16(23)10-5-6-11(20-14(10)15(18)19)12-7-9(26-21-12)8-13(22)24-4/h5-6,9,12,21H,7-8H2,1-4H3,(H3,18,19)
InChIKeyUXAHFCHMMYKWGZ-UHFFFAOYSA-N
XLogP1.22
TPSA136.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.22
H-Bond Donors ≤ 53
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

methyl 2-[(2R)-pyrrolidin-2-yl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 131871266
Methyl 2-[2-(4-fluorophenyl)ethyl]-6-pyrrolidin-2-ylpyridine-3-carboxylate
CID 175660079
Tert-butyl 3-carbamimidoyl-5-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-2-carboxylate
CID 53704254
Tert-butyl 4-carbamimidoyl-3-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-2-carboxylate
CID 53749100
Tert-butyl 4-carbamimidoyl-2-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
CID 53830596
tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate
CID 54264450
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-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
CID 57033436
2-[3-[4-Carbamimidoyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
CID 57109332
3-Tert-butoxycarbonyl-aminomethyl-6-(2-cyclohexyl-ethyl)-pyridine
CID 66706945
2-[3-(5-Butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid
CID 67753183
Tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate
CID 70068824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate (CID 54376718) is tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate is [H]/N=C(\N)c1nc(C2CC(CC(=O)OC)ON2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate?
The InChIKey is UXAHFCHMMYKWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-17(2,3)25-16(23)10-5-6-11(20-14(10)15(18)19)12-7-9(26-21-12)8-13(22)24-4/h5-6,9,12,21H,7-8H2,1-4H3,(H3,18,19).
What are the key properties of tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate?
tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54376718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).