[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate

C7H10N2O4 — CID 90230225

IUPAC[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate
SMILESNC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1OC(=O)O
InChIInChI=1S/C7H10N2O4/c8-6(10)5-2-3-1-4(3)9(5)13-7(11)12/h3-5H,1-2H2,(H2,8,10)(H,11,12)/t3-,4-,5-/m0/s1
InChIKeyCNJOTTFZGAFIOG-YUPRTTJUSA-N
MW186.17 g/mol
LogP-0.46
Rot. Bonds2

About [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate

[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate (PubChem CID 90230225) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate
PubChem CID90230225
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate
SMILESNC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1OC(=O)O
InChIInChI=1S/C7H10N2O4/c8-6(10)5-2-3-1-4(3)9(5)13-7(11)12/h3-5H,1-2H2,(H2,8,10)(H,11,12)/t3-,4-,5-/m0/s1
InChIKeyCNJOTTFZGAFIOG-YUPRTTJUSA-N
XLogP-0.46
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate?
The IUPAC name of [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate (CID 90230225) is [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate.
What is the SMILES notation for [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate?
The canonical SMILES for [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate is NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1OC(=O)O.
What is the InChIKey of [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate?
The InChIKey is CNJOTTFZGAFIOG-YUPRTTJUSA-N. The full InChI is InChI=1S/C7H10N2O4/c8-6(10)5-2-3-1-4(3)9(5)13-7(11)12/h3-5H,1-2H2,(H2,8,10)(H,11,12)/t3-,4-,5-/m0/s1.
What are the key properties of [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate?
[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate has a molecular weight of 186.17 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate is sourced from PubChem (CID 90230225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).