1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

C12H22N2O4 — CID 63149367

IUPAC1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)N(C)CCO)C1
InChIInChI=1S/C12H22N2O4/c1-3-4-12(10(16)17)5-6-14(9-12)11(18)13(2)7-8-15/h15H,3-9H2,1-2H3,(H,16,17)
InChIKeyVAFXZYNGMRJYMG-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.61
Rot. Bonds5

About 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63149367) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63149367
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)N(C)CCO)C1
InChIInChI=1S/C12H22N2O4/c1-3-4-12(10(16)17)5-6-14(9-12)11(18)13(2)7-8-15/h15H,3-9H2,1-2H3,(H,16,17)
InChIKeyVAFXZYNGMRJYMG-UHFFFAOYSA-N
XLogP0.61
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[2-hydroxyethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63149326
1-[cyclopropyl(2-hydroxyethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63147465
1-[butan-2-yl(ethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149265
1-[2-hydroxyethyl(methyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149285
1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 115986460
1-[2-methoxyethyl(methyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 63136210
1-[2-(dimethylamino)ethylcarbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55164801
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
1-[2-(dimethylamino)propylcarbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63147880
1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 115986528
1-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-4-propylpiperidine-4-carboxylic acid
CID 79379251
1-[(2S)-2-amino-3-methylbutanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55167103

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (CID 63149367) is 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)N(C)CCO)C1.
What is the InChIKey of 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is VAFXZYNGMRJYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-4-12(10(16)17)5-6-14(9-12)11(18)13(2)7-8-15/h15H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).