lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate

C16H21LiN4O5 — CID 70070794

IUPAClithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate
SMILES[H]/N=C(\N)c1nc(C2CC(CC(=O)[O-])ON2)ccc1C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C16H22N4O5.Li/c1-16(2,3)24-15(23)9-4-5-10(19-13(9)14(17)18)11-6-8(25-20-11)7-12(21)22;/h4-5,8,11,20H,6-7H2,1-3H3,(H3,17,18)(H,21,22);/q;+1/p-1
InChIKeyCDQRIEYJSXXIKN-UHFFFAOYSA-M
MW356.31 g/mol
LogP-3.20
Rot. Bonds5

About lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate

lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate (PubChem CID 70070794) has the molecular formula C16H21LiN4O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate.

Molecular Properties

Compound Namelithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate
PubChem CID70070794
Molecular FormulaC16H21LiN4O5
Molecular Weight356.31 g/mol
Exact Mass356.17
IUPAC Namelithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate
SMILES[H]/N=C(\N)c1nc(C2CC(CC(=O)[O-])ON2)ccc1C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C16H22N4O5.Li/c1-16(2,3)24-15(23)9-4-5-10(19-13(9)14(17)18)11-6-8(25-20-11)7-12(21)22;/h4-5,8,11,20H,6-7H2,1-3H3,(H3,17,18)(H,21,22);/q;+1/p-1
InChIKeyCDQRIEYJSXXIKN-UHFFFAOYSA-M
XLogP-3.20
TPSA150.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 5-3.20
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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Frequently Asked Questions

What is the IUPAC name of lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate?
The IUPAC name of lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate (CID 70070794) is lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate.
What is the SMILES notation for lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate?
The canonical SMILES for lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate is [H]/N=C(\N)c1nc(C2CC(CC(=O)[O-])ON2)ccc1C(=O)OC(C)(C)C.[Li+].
What is the InChIKey of lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate?
The InChIKey is CDQRIEYJSXXIKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N4O5.Li/c1-16(2,3)24-15(23)9-4-5-10(19-13(9)14(17)18)11-6-8(25-20-11)7-12(21)22;/h4-5,8,11,20H,6-7H2,1-3H3,(H3,17,18)(H,21,22);/q;+1/p-1.
What are the key properties of lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate?
lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate has a molecular weight of 356.31 g/mol, XLogP of -3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate is sourced from PubChem (CID 70070794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).