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

C7H17N2O2+ — CID 6603779

IUPAC[(2S)-2-carbamoyloxypropyl]-trimethylazanium
SMILESC[C@@H](C[N+](C)(C)C)OC(N)=O
InChIInChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1
InChIKeyNZUPCNDJBJXXRF-LURJTMIESA-O
MW161.22 g/mol
LogP0.18
Rot. Bonds3

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

[(2S)-2-carbamoyloxypropyl]-trimethylazanium (PubChem CID 6603779) has the molecular formula C7H17N2O2+ and a molecular weight of 161.22 g/mol. Its IUPAC name is [(2S)-2-carbamoyloxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-2-carbamoyloxypropyl]-trimethylazanium
PubChem CID6603779
Molecular FormulaC7H17N2O2+
Molecular Weight161.22 g/mol
Exact Mass161.13
IUPAC Name[(2S)-2-carbamoyloxypropyl]-trimethylazanium
SMILESC[C@@H](C[N+](C)(C)C)OC(N)=O
InChIInChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1
InChIKeyNZUPCNDJBJXXRF-LURJTMIESA-O
XLogP0.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.22
LogP ≤ 50.18
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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Related Compounds

Carbachol
CID 5831
Bethanechol
CID 2370
Bethanechol Chloride
CID 11548
Carbamylcholine
CID 2551
2-(Carbamoyloxy)-N,N,N-trimethylpropan-1-aminium iodide
CID 24195981
Choline, bromide, carbamate
CID 206532
2-Diethylaminoethyl carbamate
CID 458588
Carbamic acid, 2-(dimethylamino)ethyl ester
CID 48131
Ethanaminium, 2-((aminocarbonyl)oxy)-N,N,N-trimethyl-, iodide (1:1)
CID 200564
2-Propanol, 1-(dimethylamino)-, 2-carbamate
CID 55280985
(R)-Bethanechol
CID 40467081
(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride
CID 45266827

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-carbamoyloxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-2-carbamoyloxypropyl]-trimethylazanium (CID 6603779) is [(2S)-2-carbamoyloxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-2-carbamoyloxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-2-carbamoyloxypropyl]-trimethylazanium is C[C@@H](C[N+](C)(C)C)OC(N)=O.
What is the InChIKey of [(2S)-2-carbamoyloxypropyl]-trimethylazanium?
The InChIKey is NZUPCNDJBJXXRF-LURJTMIESA-O. The full InChI is InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1.
What are the key properties of [(2S)-2-carbamoyloxypropyl]-trimethylazanium?
[(2S)-2-carbamoyloxypropyl]-trimethylazanium has a molecular weight of 161.22 g/mol, XLogP of 0.18, 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 is sourced from PubChem (CID 6603779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).