dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

C9H14N2O5 — CID 131872409

IUPACdimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)N1[C@H]2C[C@H](O)[C@H](C2)N1C(=O)OC
InChIInChI=1S/C9H14N2O5/c1-15-8(13)10-5-3-6(7(12)4-5)11(10)9(14)16-2/h5-7,12H,3-4H2,1-2H3/t5-,6+,7+/m1/s1
InChIKeyMSXPCXKNBFTQFI-VQVTYTSYSA-N
MW230.22 g/mol
LogP-0.06
Rot. Bonds

About dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 131872409) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID131872409
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Namedimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)N1[C@H]2C[C@H](O)[C@H](C2)N1C(=O)OC
InChIInChI=1S/C9H14N2O5/c1-15-8(13)10-5-3-6(7(12)4-5)11(10)9(14)16-2/h5-7,12H,3-4H2,1-2H3/t5-,6+,7+/m1/s1
InChIKeyMSXPCXKNBFTQFI-VQVTYTSYSA-N
XLogP-0.06
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 131872409) is dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)N1[C@H]2C[C@H](O)[C@H](C2)N1C(=O)OC.
What is the InChIKey of dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is MSXPCXKNBFTQFI-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H14N2O5/c1-15-8(13)10-5-3-6(7(12)4-5)11(10)9(14)16-2/h5-7,12H,3-4H2,1-2H3/t5-,6+,7+/m1/s1.
What are the key properties of dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 230.22 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,5S)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 131872409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).