2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid

C12H22N2O5 — CID 103536356

IUPAC2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)N1CC(OC)C(OC)C1
InChIInChI=1S/C12H22N2O5/c1-4-5-13(8-11(15)16)12(17)14-6-9(18-2)10(7-14)19-3/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyOFPFAMDWMLVJTR-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.25
Rot. Bonds6

About 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid

2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid (PubChem CID 103536356) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid
PubChem CID103536356
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)N1CC(OC)C(OC)C1
InChIInChI=1S/C12H22N2O5/c1-4-5-13(8-11(15)16)12(17)14-6-9(18-2)10(7-14)19-3/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyOFPFAMDWMLVJTR-UHFFFAOYSA-N
XLogP0.25
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-hydroxypyrrolidine-1-carbonyl)-propylamino]acetic acid
CID 62944013
2-[(4-ethylpiperazine-1-carbonyl)-propylamino]acetic acid
CID 61191959
2-[(2-ethylmorpholine-4-carbonyl)-propylamino]acetic acid
CID 61203406
2-[(3-piperidin-1-ylpyrrolidine-1-carbonyl)-propylamino]acetic acid
CID 63548318
2-[(4,4-diethylpiperidine-1-carbonyl)-propylamino]acetic acid
CID 63161983
3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid
CID 103536501
2-[[1-(diethylcarbamoyl)piperidine-3-carbonyl]-propylamino]acetic acid
CID 75383592
2-[1,4-oxazepane-4-carbonyl(propyl)amino]acetic acid
CID 62967639
2-[cyclopentanecarbonyl(propyl)amino]acetic acid
CID 61011527
2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]-propylamino]acetic acid
CID 61013155
2-[carboxymethyl-(3-propylpyrrolidine-1-carbonyl)amino]acetic acid
CID 113418333
(3R,4S)-3,4-dimethoxypyrrolidine-1-carboxylic acid
CID 20745982

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid (CID 103536356) is 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)N1CC(OC)C(OC)C1.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid?
The InChIKey is OFPFAMDWMLVJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-5-13(8-11(15)16)12(17)14-6-9(18-2)10(7-14)19-3/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid?
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid is sourced from PubChem (CID 103536356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).