ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate

C6H13NO2 — CID 134854517

IUPACethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate
SMILES[2H][C@H](C)[C@@H]([2H])NC(=O)OCC
InChIInChI=1S/C6H13NO2/c1-3-5-7-6(8)9-4-2/h3-5H2,1-2H3,(H,7,8)/i3D,5D/t3-,5-/m1/s1
InChIKeyGTOKAWYXANYGFG-HFZXXLHXSA-N
MW133.19 g/mol
LogP1.14
Rot. Bonds3

About ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate

ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate (PubChem CID 134854517) has the molecular formula C6H13NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate
PubChem CID134854517
Molecular FormulaC6H13NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Nameethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate
SMILES[2H][C@H](C)[C@@H]([2H])NC(=O)OCC
InChIInChI=1S/C6H13NO2/c1-3-5-7-6(8)9-4-2/h3-5H2,1-2H3,(H,7,8)/i3D,5D/t3-,5-/m1/s1
InChIKeyGTOKAWYXANYGFG-HFZXXLHXSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate?
The IUPAC name of ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate (CID 134854517) is ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate.
What is the SMILES notation for ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate?
The canonical SMILES for ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate is [2H][C@H](C)[C@@H]([2H])NC(=O)OCC.
What is the InChIKey of ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate?
The InChIKey is GTOKAWYXANYGFG-HFZXXLHXSA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-5-7-6(8)9-4-2/h3-5H2,1-2H3,(H,7,8)/i3D,5D/t3-,5-/m1/s1.
What are the key properties of ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate?
ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate has a molecular weight of 133.19 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,2R)-1,2-dideuteriopropyl]carbamate is sourced from PubChem (CID 134854517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).