3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid

C12H22N2O3 — CID 79181066

IUPAC3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N1CC(C)C(C)C1
InChIInChI=1S/C12H22N2O3/c1-4-13(6-5-11(15)16)12(17)14-7-9(2)10(3)8-14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyJBVTYPNEPSOPGQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.49
Rot. Bonds4

About 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid

3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid (PubChem CID 79181066) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid
PubChem CID79181066
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N1CC(C)C(C)C1
InChIInChI=1S/C12H22N2O3/c1-4-13(6-5-11(15)16)12(17)14-7-9(2)10(3)8-14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyJBVTYPNEPSOPGQ-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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)-propan-2-ylamino]propanoic acid
CID 79181857
3-[(3-ethoxypiperidine-1-carbonyl)-ethylamino]propanoic acid
CID 54990119
3-[ethyl-(5-ethyl-2-methylmorpholine-4-carbonyl)amino]propanoic acid
CID 61425117
3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364140
2-[(2-amino-2-oxoethyl)-(3,4-dimethylpyrrolidine-1-carbonyl)amino]acetic acid
CID 107438970
3-[(2,4-dimethylpiperidine-1-carbonyl)-ethylamino]propanoic acid
CID 62331863
(3S,5S)-N,N-diethyl-3,5-dimethylpiperidine-1-carboxamide
CID 7393137
3-[ethyl-(3-methylcyclobutanecarbonyl)amino]propanoic acid
CID 115909737
methyl 3-[ethyl-(3-methylpiperidine-1-carbonyl)amino]propanoate
CID 79162855
2-[1-[ethyl(2-methoxyethyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618832

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid (CID 79181066) is 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)N1CC(C)C(C)C1.
What is the InChIKey of 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid?
The InChIKey is JBVTYPNEPSOPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-13(6-5-11(15)16)12(17)14-7-9(2)10(3)8-14/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid?
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-ethylamino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.49, 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)-ethylamino]propanoic acid is sourced from PubChem (CID 79181066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).