2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H22N2O4 — CID 114230432

IUPAC2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(C)CCCO
InChIInChI=1S/C12H22N2O4/c1-3-12(10(16)17)6-4-8-14(12)11(18)13(2)7-5-9-15/h15H,3-9H2,1-2H3,(H,16,17)
InChIKeyBRHBDSLUQOOWPC-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.75
Rot. Bonds5

About 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 114230432) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID114230432
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(C)CCCO
InChIInChI=1S/C12H22N2O4/c1-3-12(10(16)17)6-4-8-14(12)11(18)13(2)7-5-9-15/h15H,3-9H2,1-2H3,(H,16,17)
InChIKeyBRHBDSLUQOOWPC-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[butyl(methyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070903
1-[cyclobutyl(3-hydroxypropyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 102865159
2-ethyl-1-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83063863
2-ethyl-1-[methyl(3,3,3-trifluoropropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83070845
2-ethyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83071134
2-ethyl-1-[2-hydroxyethyl(pentan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83063998
1-[butyl(ethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070979
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83064847
1-[bis(2-methylpropyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064135
1-[methyl(3-methylbutyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978298
1-(2-aminoacetyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070500

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 114230432) is 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N(C)CCCO.
What is the InChIKey of 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BRHBDSLUQOOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-12(10(16)17)6-4-8-14(12)11(18)13(2)7-5-9-15/h15H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114230432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).