2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid

C13H18N2O5 — CID 79284149

IUPAC2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCCC1C(=O)OCC
InChIInChI=1S/C13H18N2O5/c1-3-7-14(9-11(16)17)13(19)15-8-5-6-10(15)12(18)20-4-2/h1,10H,4-9H2,2H3,(H,16,17)
InChIKeyXVZULPDXZGMONG-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.15
Rot. Bonds5

About 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid

2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79284149) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79284149
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCCC1C(=O)OCC
InChIInChI=1S/C13H18N2O5/c1-3-7-14(9-11(16)17)13(19)15-8-5-6-10(15)12(18)20-4-2/h1,10H,4-9H2,2H3,(H,16,17)
InChIKeyXVZULPDXZGMONG-UHFFFAOYSA-N
XLogP0.15
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 79270281
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284254
2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 104774702
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
CID 55096838
2-[(2-carbamoylpiperidine-1-carbonyl)-(carboxymethyl)amino]acetic acid
CID 63645478
2-[(3-carbamoylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 83095821
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid
CID 79277475
ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 114875756
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79278285
CID 59417753
CID 59417753

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid (CID 79284149) is 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N1CCCC1C(=O)OCC.
What is the InChIKey of 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is XVZULPDXZGMONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-7-14(9-11(16)17)13(19)15-8-5-6-10(15)12(18)20-4-2/h1,10H,4-9H2,2H3,(H,16,17).
What are the key properties of 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 282.30 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).