1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid

C12H23NO2 — CID 65064170

IUPAC1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCC(CC)CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-4-10(5-2)8-13-7-6-12(3,9-13)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyMZVJREQEINDEBS-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.22
Rot. Bonds5

About 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65064170) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65064170
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCC(CC)CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-4-10(5-2)8-13-7-6-12(3,9-13)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyMZVJREQEINDEBS-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid
CID 65063747
1-(3-methoxy-2-methylpropyl)-3-methylpyrrolidine-3-carboxylic acid
CID 116503311
3-methyl-1-pentan-3-ylpyrrolidine-3-carboxylic acid
CID 65064069
3-methyl-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
CID 122046240
1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046366
1-(2,2-difluoroethyl)-3-methylpiperidine-3-carboxylic acid
CID 63137075
[1-(2-ethylbutyl)-4-methylpiperidin-4-yl]methanol
CID 104695290
3-methyl-1-(2-methylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 63147684
1-(2-bromoprop-2-enyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147801
1-(3-cyclohexyl-2-methylpropyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122046353
(3R)-1-ethyl-3-methylpiperidine-3-carboxylic acid
CID 26722586
3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 64566531

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid (CID 65064170) is 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid is CCC(CC)CN1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MZVJREQEINDEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-10(5-2)8-13-7-6-12(3,9-13)11(14)15/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).