2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

C13H22N2O4 — CID 79383290

IUPAC2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)NCC1CCOCC1
InChIInChI=1S/C13H22N2O4/c1-9-11(12(16)17)2-5-15(9)13(18)14-8-10-3-6-19-7-4-10/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyPUZKNQIXXRPOSC-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.92
Rot. Bonds3

About 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 79383290) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID79383290
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)NCC1CCOCC1
InChIInChI=1S/C13H22N2O4/c1-9-11(12(16)17)2-5-15(9)13(18)14-8-10-3-6-19-7-4-10/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyPUZKNQIXXRPOSC-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79383205
(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55227623
3-methyl-1-(oxolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102782536
2-methyl-1-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79383612
2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 80586452
1-(2-methoxypropylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 102699792
1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 83112725
2-methyl-1-[[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 79383362
methyl 4-(oxan-4-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 108913044
1-[3-(cyclopropylamino)propylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382716
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
2-methyl-1-[3-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 79372570

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 79383290) is 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)NCC1CCOCC1.
What is the InChIKey of 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PUZKNQIXXRPOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9-11(12(16)17)2-5-15(9)13(18)14-8-10-3-6-19-7-4-10/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).