1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate

C8H16N2O2 — CID 142550554

IUPAC1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate
SMILESCC(C)N1CC[NH+](C)C1C(=O)[O-]
InChIInChI=1S/C8H16N2O2/c1-6(2)10-5-4-9(3)7(10)8(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyHRVFIKDYUIRZSO-UHFFFAOYSA-N
MW172.23 g/mol
LogP-2.70
Rot. Bonds2

About 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate

1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate (PubChem CID 142550554) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate
PubChem CID142550554
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate
SMILESCC(C)N1CC[NH+](C)C1C(=O)[O-]
InChIInChI=1S/C8H16N2O2/c1-6(2)10-5-4-9(3)7(10)8(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyHRVFIKDYUIRZSO-UHFFFAOYSA-N
XLogP-2.70
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-2.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-di(propan-2-yl)imidazolidine-2-carboxylic acid
CID 126689000
(2R)-1-methylpyrrolidin-1-ium-2-carboxylate
CID 6951136
1-(1-propan-2-ylaziridin-2-yl)ethanone
CID 160809757
1-[(2R)-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 59945997
2-methyl-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 79372586
(2S)-1-methylpiperidin-1-ium-2-carboxylate
CID 6993265
(2S,3R)-1-propan-2-ylpiperidine-2,3-dicarboxylic acid
CID 124744772
(2R,3S)-2-ethyl-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 82406095
ethane;1-propan-2-ylpiperidine-2-carboxylic acid
CID 144742898
1-(3-hydroxy-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 176761287
1,2-dimethylpyrrolidin-1-ium acetate
CID 171570831
1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propan-2-one
CID 164547301

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate?
The IUPAC name of 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate (CID 142550554) is 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate.
What is the SMILES notation for 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate?
The canonical SMILES for 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate is CC(C)N1CC[NH+](C)C1C(=O)[O-].
What is the InChIKey of 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate?
The InChIKey is HRVFIKDYUIRZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(2)10-5-4-9(3)7(10)8(11)12/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate?
1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate has a molecular weight of 172.23 g/mol, XLogP of -2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylimidazolidin-1-ium-2-carboxylate is sourced from PubChem (CID 142550554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).