3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H22N2O4 — CID 114241224

IUPAC3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC1COCCC1NC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8-3-5-15(11(8)12(16)17)13(18)14-10-4-6-19-7-9(10)2/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyTXLLLLFKKPYOKB-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.92
Rot. Bonds2

About 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 114241224) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID114241224
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC1COCCC1NC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8-3-5-15(11(8)12(16)17)13(18)14-10-4-6-19-7-9(10)2/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyTXLLLLFKKPYOKB-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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

(2S)-4-hydroxy-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114241207
1-[(2,3-dimethylcyclopentyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782804
3-methyl-1-(oxolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102782536
3-methyl-1-[(2-methylcyclopropyl)carbamoyl]piperidine-2-carboxylic acid
CID 107071599
1-(1,4-dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102781928
1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782384
3-methyl-1-[(3-methyloxan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114114285
1-[(3-methoxycyclobutyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 114120288
3-methyl-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 104937291
1-[(2-aminocyclohexyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071406
1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102783026
3-methyl-1-(2-methyloxolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775119

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 114241224) is 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid is CC1COCCC1NC(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TXLLLLFKKPYOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-8-3-5-15(11(8)12(16)17)13(18)14-10-4-6-19-7-9(10)2/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114241224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).