3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C13H25N3O3 — CID 102782518

IUPAC3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCCN(C)C(C)C)C1C(=O)O
InChIInChI=1S/C13H25N3O3/c1-9(2)15(4)8-6-14-13(19)16-7-5-10(3)11(16)12(17)18/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyJTNKJMQRJBQAPW-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds5

About 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102782518) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID102782518
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCCN(C)C(C)C)C1C(=O)O
InChIInChI=1S/C13H25N3O3/c1-9(2)15(4)8-6-14-13(19)16-7-5-10(3)11(16)12(17)18/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyJTNKJMQRJBQAPW-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(4-propan-2-yloxybutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106004384
3-methyl-1-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 102783011
1-(cyclobutylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102781779
3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102783102
1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 114133807
3-methyl-1-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782998
(4R)-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62635329
3-methyl-1-[2-(2-methylpropoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 107071924
1-[2-methoxyethyl(methyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781990
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781899
3-methyl-1-[(2-oxo-2-piperidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782999
1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782877

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 102782518) is 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)NCCN(C)C(C)C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JTNKJMQRJBQAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(2)15(4)8-6-14-13(19)16-7-5-10(3)11(16)12(17)18/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102782518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).