[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate

C8H17N2O2+ — CID 72545098

IUPAC[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate
SMILESC[N+]1(C)CCC[C@H]1COC(N)=O
InChIInChI=1S/C8H16N2O2/c1-10(2)5-3-4-7(10)6-12-8(9)11/h7H,3-6H2,1-2H3,(H-,9,11)/p+1/t7-/m0/s1
InChIKeyKOSPIGBSYQUASP-ZETCQYMHSA-O
MW173.24 g/mol
LogP0.32
Rot. Bonds2

About [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate

[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate (PubChem CID 72545098) has the molecular formula C8H17N2O2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate.

Molecular Properties

Compound Name[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate
PubChem CID72545098
Molecular FormulaC8H17N2O2+
Molecular Weight173.24 g/mol
Exact Mass173.13
IUPAC Name[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate
SMILESC[N+]1(C)CCC[C@H]1COC(N)=O
InChIInChI=1S/C8H16N2O2/c1-10(2)5-3-4-7(10)6-12-8(9)11/h7H,3-6H2,1-2H3,(H-,9,11)/p+1/t7-/m0/s1
InChIKeyKOSPIGBSYQUASP-ZETCQYMHSA-O
XLogP0.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.32
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)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate?
The IUPAC name of [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate (CID 72545098) is [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate.
What is the SMILES notation for [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate?
The canonical SMILES for [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate is C[N+]1(C)CCC[C@H]1COC(N)=O.
What is the InChIKey of [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate?
The InChIKey is KOSPIGBSYQUASP-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H16N2O2/c1-10(2)5-3-4-7(10)6-12-8(9)11/h7H,3-6H2,1-2H3,(H-,9,11)/p+1/t7-/m0/s1.
What are the key properties of [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate?
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate has a molecular weight of 173.24 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate is sourced from PubChem (CID 72545098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).