3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid

C13H24N2O3 — CID 79181857

IUPAC3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC1CN(C(=O)N(CCC(=O)O)C(C)C)CC1C
InChIInChI=1S/C13H24N2O3/c1-9(2)15(6-5-12(16)17)13(18)14-7-10(3)11(4)8-14/h9-11H,5-8H2,1-4H3,(H,16,17)
InChIKeyJXHCHQFNGYNBGO-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.88
Rot. Bonds4

About 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid

3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 79181857) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID79181857
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC1CN(C(=O)N(CCC(=O)O)C(C)C)CC1C
InChIInChI=1S/C13H24N2O3/c1-9(2)15(6-5-12(16)17)13(18)14-7-10(3)11(4)8-14/h9-11H,5-8H2,1-4H3,(H,16,17)
InChIKeyJXHCHQFNGYNBGO-UHFFFAOYSA-N
XLogP1.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-dimethylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
CID 79181416
3-[cyclopropyl-(3,4-dimethylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 79181069
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid
CID 79181066
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719573
(3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 5278237
(3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 5278238
3-[[3-(methoxymethyl)piperidine-1-carbonyl]-propan-2-ylamino]propanoic acid
CID 106587984
1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719541
3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
CID 61208618
2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 81474434
3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid
CID 62231196
3-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 114777725

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid (CID 79181857) is 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid is CC1CN(C(=O)N(CCC(=O)O)C(C)C)CC1C.
What is the InChIKey of 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is JXHCHQFNGYNBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)15(6-5-12(16)17)13(18)14-7-10(3)11(4)8-14/h9-11H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 79181857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).