1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid

C10H16N2O2 — CID 63147887

IUPAC1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCC(C#N)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C10H16N2O2/c1-3-8(6-11)12-5-4-10(2,7-12)9(13)14/h8H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyCFKVWCNPVAYQNS-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.09
Rot. Bonds3

About 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid

1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63147887) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63147887
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCC(C#N)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C10H16N2O2/c1-3-8(6-11)12-5-4-10(2,7-12)9(13)14/h8H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyCFKVWCNPVAYQNS-UHFFFAOYSA-N
XLogP1.09
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984147
2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
CID 105352576
3-methyl-1-pentan-3-ylpyrrolidine-3-carboxylic acid
CID 65064069
1-(1-cyanoethyl)-3-methylpiperidine-3-carboxylic acid
CID 63136599
1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65064170
2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile
CID 106827291
2-[1-(1-cyanopropyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659746
3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 63147805
3-methyl-1-(2-methylpentan-3-yl)piperidine-3-carboxylic acid
CID 65068571
2-(2-azaspiro[3.4]octan-2-yl)butanenitrile
CID 130643612
3-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-3-carboxylic acid
CID 63148161
1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133956

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63147887) is 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid is CCC(C#N)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CFKVWCNPVAYQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-8(6-11)12-5-4-10(2,7-12)9(13)14/h8H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).