2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid

C12H16N2O6 — CID 104774702

IUPAC2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCOCC1C(=O)OC
InChIInChI=1S/C12H16N2O6/c1-3-4-13(7-10(15)16)12(18)14-5-6-20-8-9(14)11(17)19-2/h1,9H,4-8H2,2H3,(H,15,16)
InChIKeyLXBFHNGDRGJTES-UHFFFAOYSA-N
MW284.27 g/mol
LogP-1.00
Rot. Bonds4

About 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid

2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 104774702) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID104774702
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCOCC1C(=O)OC
InChIInChI=1S/C12H16N2O6/c1-3-4-13(7-10(15)16)12(18)14-5-6-20-8-9(14)11(17)19-2/h1,9H,4-8H2,2H3,(H,15,16)
InChIKeyLXBFHNGDRGJTES-UHFFFAOYSA-N
XLogP-1.00
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-carbamoylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 83095821
2-[(3-methoxycarbonylmorpholine-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 104774718
3-[(3-methoxycarbonylmorpholine-4-carbonyl)-methylamino]propanoic acid
CID 113451757
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79284149
methyl 4-(4-methylpentanoyl)morpholine-3-carboxylate
CID 115670163
methyl 4-(2,3-dimethylbutanoyl)morpholine-3-carboxylate
CID 115670189
methyl 4-(4-hydroxypentanoyl)morpholine-3-carboxylate
CID 113451830
2-[2-methoxyethyl-(3-methylmorpholine-4-carbonyl)amino]acetic acid
CID 79271907
methyl 4-(2,2-dimethylpropanoyl)morpholine-3-carboxylate
CID 104774844
methyl 4-(2,2-dimethylcyclopropanecarbonyl)morpholine-3-carboxylate
CID 103837995
3-(3-methoxycarbonylmorpholine-4-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 104774518
3-[(3-methoxycarbonylmorpholine-4-carbonyl)amino]pentanoic acid
CID 104774758

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid (CID 104774702) is 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N1CCOCC1C(=O)OC.
What is the InChIKey of 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is LXBFHNGDRGJTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-3-4-13(7-10(15)16)12(18)14-5-6-20-8-9(14)11(17)19-2/h1,9H,4-8H2,2H3,(H,15,16).
What are the key properties of 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 284.27 g/mol, XLogP of -1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 104774702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).