1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C12H20N2O2 — CID 106984147

IUPAC1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCC(C#N)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C12H20N2O2/c1-4-10(7-13)14-6-5-12(8-14,9(2)3)11(15)16/h9-10H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyNEBHNXSDQDPTNH-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.72
Rot. Bonds4

About 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984147) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984147
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCC(C#N)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C12H20N2O2/c1-4-10(7-13)14-6-5-12(8-14,9(2)3)11(15)16/h9-10H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyNEBHNXSDQDPTNH-UHFFFAOYSA-N
XLogP1.72
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147887
2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
CID 105352576
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984643
1-[2-cyanopropyl(methyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983802
1-(1-cyclobutylpropan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984632
1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984299
1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984811
1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984266
1-(1-cyclopropyl-2-methoxyethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984620
1-[1-(3-fluorophenyl)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984631
1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984303

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984147) is 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CCC(C#N)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is NEBHNXSDQDPTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-10(7-13)14-6-5-12(8-14,9(2)3)11(15)16/h9-10H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).