[(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride

C7H17ClN2O2 — CID 45266828

IUPAC[(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride
SMILESC[C@@H](C[N+](C)(C)C)OC(N)=O.[Cl-]
InChIInChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1
InChIKeyXXRMYXBSBOVVBH-RGMNGODLSA-N
MW196.68 g/mol
LogP-2.82
Rot. Bonds3

About [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride

[(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride (PubChem CID 45266828) has the molecular formula C7H17ClN2O2 and a molecular weight of 196.68 g/mol. Its IUPAC name is [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride
PubChem CID45266828
Molecular FormulaC7H17ClN2O2
Molecular Weight196.68 g/mol
Exact Mass196.10
IUPAC Name[(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride
SMILESC[C@@H](C[N+](C)(C)C)OC(N)=O.[Cl-]
InChIInChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1
InChIKeyXXRMYXBSBOVVBH-RGMNGODLSA-N
XLogP-2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride?
The IUPAC name of [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride (CID 45266828) is [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride.
What is the SMILES notation for [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride?
The canonical SMILES for [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride is C[C@@H](C[N+](C)(C)C)OC(N)=O.[Cl-].
What is the InChIKey of [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride?
The InChIKey is XXRMYXBSBOVVBH-RGMNGODLSA-N. The full InChI is InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1.
What are the key properties of [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride?
[(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride has a molecular weight of 196.68 g/mol, XLogP of -2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride is sourced from PubChem (CID 45266828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).