2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid

C12H16N2O4 — CID 79280113

IUPAC2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C1CC(=O)N(CC)C1
InChIInChI=1S/C12H16N2O4/c1-3-5-14(8-11(16)17)12(18)9-6-10(15)13(4-2)7-9/h1,9H,4-8H2,2H3,(H,16,17)
InChIKeyMZHNNOZFNXMYDH-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.60
Rot. Bonds5

About 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid

2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79280113) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79280113
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C1CC(=O)N(CC)C1
InChIInChI=1S/C12H16N2O4/c1-3-5-14(8-11(16)17)12(18)9-6-10(15)13(4-2)7-9/h1,9H,4-8H2,2H3,(H,16,17)
InChIKeyMZHNNOZFNXMYDH-UHFFFAOYSA-N
XLogP-0.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(1-ethyl-5-oxopyrrolidine-3-carbonyl)anilino)acetic acid
CID 60832506
2-[ethyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]acetic acid
CID 61022712
3-[ethyl-(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 62826701
2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62818498
2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 126781440
(3S)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586169
(3R)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586168
3-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55008085
ethyl 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-methylamino]acetate
CID 55003925
2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid
CID 79277908
2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129346985
N,N-diethyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 51077779

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid (CID 79280113) is 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)C1CC(=O)N(CC)C1.
What is the InChIKey of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is MZHNNOZFNXMYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-5-14(8-11(16)17)12(18)9-6-10(15)13(4-2)7-9/h1,9H,4-8H2,2H3,(H,16,17).
What are the key properties of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 252.27 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79280113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).