oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C16H21N5O5 — CID 59783797

IUPACoxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(NO)c1cnc(N2C[C@H]3C[C@@H]2CN3C(=O)OC2CCOCC2)nc1
InChIInChI=1S/C16H21N5O5/c22-14(19-24)10-6-17-15(18-7-10)20-8-12-5-11(20)9-21(12)16(23)26-13-1-3-25-4-2-13/h6-7,11-13,24H,1-5,8-9H2,(H,19,22)/t11-,12-/m1/s1
InChIKeyFQPKKUQTCDJBLQ-VXGBXAGGSA-N
MW363.37 g/mol
LogP0.17
Rot. Bonds3

About oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59783797) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59783797
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Nameoxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(NO)c1cnc(N2C[C@H]3C[C@@H]2CN3C(=O)OC2CCOCC2)nc1
InChIInChI=1S/C16H21N5O5/c22-14(19-24)10-6-17-15(18-7-10)20-8-12-5-11(20)9-21(12)16(23)26-13-1-3-25-4-2-13/h6-7,11-13,24H,1-5,8-9H2,(H,19,22)/t11-,12-/m1/s1
InChIKeyFQPKKUQTCDJBLQ-VXGBXAGGSA-N
XLogP0.17
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 59783797) is oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is O=C(NO)c1cnc(N2C[C@H]3C[C@@H]2CN3C(=O)OC2CCOCC2)nc1.
What is the InChIKey of oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FQPKKUQTCDJBLQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21N5O5/c22-14(19-24)10-6-17-15(18-7-10)20-8-12-5-11(20)9-21(12)16(23)26-13-1-3-25-4-2-13/h6-7,11-13,24H,1-5,8-9H2,(H,19,22)/t11-,12-/m1/s1.
What are the key properties of oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59783797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).