[(1R)-1,4-diamino-3,3-dideuteriobutyl] formate

C5H12N2O2 — CID 171725058

IUPAC[(1R)-1,4-diamino-3,3-dideuteriobutyl] formate
SMILES[2H]C([2H])(CN)C[C@H](N)OC=O
InChIInChI=1S/C5H12N2O2/c6-3-1-2-5(7)9-4-8/h4-5H,1-3,6-7H2/t5-/m1/s1/i1D2
InChIKeyZMCDBEJKLLVLBM-PDBOGESRSA-N
MW134.18 g/mol
LogP-0.82
Rot. Bonds5

About [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate

[(1R)-1,4-diamino-3,3-dideuteriobutyl] formate (PubChem CID 171725058) has the molecular formula C5H12N2O2 and a molecular weight of 134.18 g/mol. Its IUPAC name is [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate.

Molecular Properties

Compound Name[(1R)-1,4-diamino-3,3-dideuteriobutyl] formate
PubChem CID171725058
Molecular FormulaC5H12N2O2
Molecular Weight134.18 g/mol
Exact Mass134.10
IUPAC Name[(1R)-1,4-diamino-3,3-dideuteriobutyl] formate
SMILES[2H]C([2H])(CN)C[C@H](N)OC=O
InChIInChI=1S/C5H12N2O2/c6-3-1-2-5(7)9-4-8/h4-5H,1-3,6-7H2/t5-/m1/s1/i1D2
InChIKeyZMCDBEJKLLVLBM-PDBOGESRSA-N
XLogP-0.82
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate?
The IUPAC name of [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate (CID 171725058) is [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate.
What is the SMILES notation for [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate?
The canonical SMILES for [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate is [2H]C([2H])(CN)C[C@H](N)OC=O.
What is the InChIKey of [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate?
The InChIKey is ZMCDBEJKLLVLBM-PDBOGESRSA-N. The full InChI is InChI=1S/C5H12N2O2/c6-3-1-2-5(7)9-4-8/h4-5H,1-3,6-7H2/t5-/m1/s1/i1D2.
What are the key properties of [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate?
[(1R)-1,4-diamino-3,3-dideuteriobutyl] formate has a molecular weight of 134.18 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,4-diamino-3,3-dideuteriobutyl] formate is sourced from PubChem (CID 171725058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).