2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

C15H26N2O4 — CID 83064847

IUPAC2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(C)CC1CCOCC1
InChIInChI=1S/C15H26N2O4/c1-3-15(13(18)19)7-4-8-17(15)14(20)16(2)11-12-5-9-21-10-6-12/h12H,3-11H2,1-2H3,(H,18,19)
InChIKeyKKTCBQWHBGHGAI-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.79
Rot. Bonds4

About 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 83064847) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID83064847
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(C)CC1CCOCC1
InChIInChI=1S/C15H26N2O4/c1-3-15(13(18)19)7-4-8-17(15)14(20)16(2)11-12-5-9-21-10-6-12/h12H,3-11H2,1-2H3,(H,18,19)
InChIKeyKKTCBQWHBGHGAI-UHFFFAOYSA-N
XLogP1.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[cyclopropylmethyl(methyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978274
1-[butyl(methyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070903
2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114230432
2-ethyl-1-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83063863
2-ethyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83071134
2-ethyl-1-[methyl(3,3,3-trifluoropropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83070845
2-ethyl-1-(oxolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075884
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
1-[cyclobutyl(3-hydroxypropyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 102865159
1-[bis(2-methylpropyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064135
2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 83071222
2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid
CID 83080819

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 83064847) is 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N(C)CC1CCOCC1.
What is the InChIKey of 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KKTCBQWHBGHGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-3-15(13(18)19)7-4-8-17(15)14(20)16(2)11-12-5-9-21-10-6-12/h12H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83064847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).