(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid

C11H20NO4+ — CID 22882822

IUPAC(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[N+]1(C)CCC[C@H]1C(=O)O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12(4)7-5-6-8(12)9(13)14/h8H,5-7H2,1-4H3/p+1/t8-,12?/m0/s1
InChIKeyHKTUCCCMPUZFBI-KBPLZSHQSA-O
MW230.28 g/mol
LogP1.62
Rot. Bonds1

About (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid

(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 22882822) has the molecular formula C11H20NO4+ and a molecular weight of 230.28 g/mol. Its IUPAC name is (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID22882822
Molecular FormulaC11H20NO4+
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Name(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[N+]1(C)CCC[C@H]1C(=O)O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12(4)7-5-6-8(12)9(13)14/h8H,5-7H2,1-4H3/p+1/t8-,12?/m0/s1
InChIKeyHKTUCCCMPUZFBI-KBPLZSHQSA-O
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane
CID 144656148
diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate
CID 87064033
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
(2S)-1-(3-carbamoylquinolin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
CID 54286778
1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
CID 123923545
(4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid
CID 57262911
tert-butyl (1,1-dimethylpyrrolidin-1-ium-2-yl)methyl carbonate
CID 156904625
tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate
CID 123639679
tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide
CID 146629252
1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid
CID 58722953
tert-butyl (2R)-2-methyl-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-carboxylate
CID 67421477

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid (CID 22882822) is (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid is CC(C)(C)OC(=O)[N+]1(C)CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is HKTUCCCMPUZFBI-KBPLZSHQSA-O. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12(4)7-5-6-8(12)9(13)14/h8H,5-7H2,1-4H3/p+1/t8-,12?/m0/s1.
What are the key properties of (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 230.28 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 22882822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).