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

C16H22N4O4 — CID 57033436

IUPACtert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
SMILES[H]/N=C(\N)c1nc([C@@H]2C[C@H](CC=O)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O4/c1-16(2,3)23-15(22)10-4-5-11(19-13(10)14(17)18)12-8-9(6-7-21)24-20-12/h4-5,7,9,12,20H,6,8H2,1-3H3,(H3,17,18)/t9-,12-/m0/s1
InChIKeyWSDVIWNWYQGIOE-CABZTGNLSA-N
MW334.38 g/mol
LogP1.24
Rot. Bonds5

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

tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate (PubChem CID 57033436) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
PubChem CID57033436
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Nametert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
SMILES[H]/N=C(\N)c1nc([C@@H]2C[C@H](CC=O)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O4/c1-16(2,3)23-15(22)10-4-5-11(19-13(10)14(17)18)12-8-9(6-7-21)24-20-12/h4-5,7,9,12,20H,6,8H2,1-3H3,(H3,17,18)/t9-,12-/m0/s1
InChIKeyWSDVIWNWYQGIOE-CABZTGNLSA-N
XLogP1.24
TPSA127.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate (CID 57033436) is tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate is [H]/N=C(\N)c1nc([C@@H]2C[C@H](CC=O)ON2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate?
The InChIKey is WSDVIWNWYQGIOE-CABZTGNLSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-16(2,3)23-15(22)10-4-5-11(19-13(10)14(17)18)12-8-9(6-7-21)24-20-12/h4-5,7,9,12,20H,6,8H2,1-3H3,(H3,17,18)/t9-,12-/m0/s1.
What are the key properties of tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate?
tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 57033436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).