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

C8H12N2O2 — CID 79370177

IUPAC1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CC#N
InChIInChI=1S/C8H12N2O2/c1-6-7(8(11)12)2-4-10(6)5-3-9/h6-7H,2,4-5H2,1H3,(H,11,12)
InChIKeyVUKSDRFKVFHMGM-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.30
Rot. Bonds2

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

1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79370177) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79370177
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CC#N
InChIInChI=1S/C8H12N2O2/c1-6-7(8(11)12)2-4-10(6)5-3-9/h6-7H,2,4-5H2,1H3,(H,11,12)
InChIKeyVUKSDRFKVFHMGM-UHFFFAOYSA-N
XLogP0.30
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372113
1-(2-cyano-2-methylpropyl)-2-methylpyrrolidine-3-carboxylic acid
CID 164647429
1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid
CID 114426250
2-methyl-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 79370819
1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid
CID 106713241
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 79369960
1-heptyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371042
(2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 96604229
1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372121
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 106727622
1-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79369030

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79370177) is 1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1CC#N.
What is the InChIKey of 1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VUKSDRFKVFHMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6-7(8(11)12)2-4-10(6)5-3-9/h6-7H,2,4-5H2,1H3,(H,11,12).
What are the key properties of 1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79370177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).