1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C12H19N3O3 — CID 106984266

IUPAC1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(CC(=O)NCC#N)C1
InChIInChI=1S/C12H19N3O3/c1-9(2)12(11(17)18)3-6-15(8-12)7-10(16)14-5-4-13/h9H,3,5-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeySERPMMCXULDUGL-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.06
Rot. Bonds5

About 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984266) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984266
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(CC(=O)NCC#N)C1
InChIInChI=1S/C12H19N3O3/c1-9(2)12(11(17)18)3-6-15(8-12)7-10(16)14-5-4-13/h9H,3,5-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeySERPMMCXULDUGL-UHFFFAOYSA-N
XLogP0.06
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984579
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984175
N-(cyanomethyl)-2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide
CID 113247488
1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984160
1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984296
1-(3-amino-2-methyl-3-oxopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984514
2-[1-[2-(cyanomethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684074
N-(cyanomethyl)-2-[4-(cyanomethyl)piperazin-1-yl]acetamide
CID 55218311
1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984255
1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984208
1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984464

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984266) is 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(CC(=O)NCC#N)C1.
What is the InChIKey of 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SERPMMCXULDUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9(2)12(11(17)18)3-6-15(8-12)7-10(16)14-5-4-13/h9H,3,5-8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).