azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C8H14N2O4 — CID 3056554

IUPACazanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESNC(=O)C1C2CCC(O2)C1C(=O)[O-].[NH4+]
InChIInChI=1S/C8H11NO4.H3N/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h3-6H,1-2H2,(H2,9,10)(H,11,12);1H3
InChIKeyUOMQSKJZSHISKJ-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.61
Rot. Bonds2

About azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 3056554) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameazanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID3056554
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Nameazanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESNC(=O)C1C2CCC(O2)C1C(=O)[O-].[NH4+]
InChIInChI=1S/C8H11NO4.H3N/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h3-6H,1-2H2,(H2,9,10)(H,11,12);1H3
InChIKeyUOMQSKJZSHISKJ-UHFFFAOYSA-N
XLogP-1.61
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 3056554) is azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is NC(=O)C1C2CCC(O2)C1C(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UOMQSKJZSHISKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4.H3N/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h3-6H,1-2H2,(H2,9,10)(H,11,12);1H3.
What are the key properties of azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 202.21 g/mol, XLogP of -1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 3056554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).