3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid

C12H22N2O3 — CID 61208618

IUPAC3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N1CCCC1C
InChIInChI=1S/C12H22N2O3/c1-9(2)13(8-6-11(15)16)12(17)14-7-4-5-10(14)3/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyAKYVHJAOTBNPEM-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.78
Rot. Bonds4

About 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid

3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 61208618) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID61208618
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N1CCCC1C
InChIInChI=1S/C12H22N2O3/c1-9(2)13(8-6-11(15)16)12(17)14-7-4-5-10(14)3/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyAKYVHJAOTBNPEM-UHFFFAOYSA-N
XLogP1.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminoethyl)-2-methyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 82508742
3-[cyclopropyl-(2-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188251
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-propan-2-ylamino]butanoic acid
CID 61409902
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
CID 79181857
3-[[3-(methoxymethyl)piperidine-1-carbonyl]-propan-2-ylamino]propanoic acid
CID 106587984
3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
3-[(1-ethylpiperidin-3-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61478465
3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61190174
1-[2-hydroxyethyl(propan-2-yl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744155
3-[(5-ethyl-2-methylmorpholine-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 61424912
3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 114505374
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid (CID 61208618) is 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)N1CCCC1C.
What is the InChIKey of 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is AKYVHJAOTBNPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)13(8-6-11(15)16)12(17)14-7-4-5-10(14)3/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61208618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).