methyl 3-oxo-3-(prop-2-ynylamino)propanoate

C7H9NO3 — CID 86014942

IUPACmethyl 3-oxo-3-(prop-2-ynylamino)propanoate
SMILESC#CCNC(=O)CC(=O)OC
InChIInChI=1S/C7H9NO3/c1-3-4-8-6(9)5-7(10)11-2/h1H,4-5H2,2H3,(H,8,9)
InChIKeyRTVKLVPNZBTBLZ-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.70
Rot. Bonds3

About methyl 3-oxo-3-(prop-2-ynylamino)propanoate

methyl 3-oxo-3-(prop-2-ynylamino)propanoate (PubChem CID 86014942) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is methyl 3-oxo-3-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(prop-2-ynylamino)propanoate
PubChem CID86014942
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Namemethyl 3-oxo-3-(prop-2-ynylamino)propanoate
SMILESC#CCNC(=O)CC(=O)OC
InChIInChI=1S/C7H9NO3/c1-3-4-8-6(9)5-7(10)11-2/h1H,4-5H2,2H3,(H,8,9)
InChIKeyRTVKLVPNZBTBLZ-UHFFFAOYSA-N
XLogP-0.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-Methoxy-1,3-dioxopropyl)-beta-alanine methyl ester
CID 10932550
Ethyl 3-oxo-3-(prop-2-ynylamino)propanoate
CID 58197468
2-[(Prop-2-yn-1-yl)carbamoyl]acetic acid
CID 62231264
Methyl N-acetyl-beta-alaninate
CID 12859671
Ethyl 3-(ethylamino)-3-oxopropanoate
CID 12510522
Methyl 3-(methylamino)-3-oxopropanoate
CID 12647636
Methyl 3-(ethylamino)-3-oxopropanoate
CID 15006666
Methyl 3-oxo-3-(propan-2-ylamino)propanoate
CID 18342977
Methyl 3-(ethylamino)-2-methyl-3-oxopropanoate
CID 20660437
Methyl N-prop-2-yn-1-yl-beta-alaninate
CID 43242755
Methyl 3-(2-aminoethylamino)-3-oxopropanoate
CID 58975649
Prop-2-ynyl 3-acetamidopropanoate
CID 59336608

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(prop-2-ynylamino)propanoate?
The IUPAC name of methyl 3-oxo-3-(prop-2-ynylamino)propanoate (CID 86014942) is methyl 3-oxo-3-(prop-2-ynylamino)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(prop-2-ynylamino)propanoate?
The canonical SMILES for methyl 3-oxo-3-(prop-2-ynylamino)propanoate is C#CCNC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxo-3-(prop-2-ynylamino)propanoate?
The InChIKey is RTVKLVPNZBTBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3-4-8-6(9)5-7(10)11-2/h1H,4-5H2,2H3,(H,8,9).
What are the key properties of methyl 3-oxo-3-(prop-2-ynylamino)propanoate?
methyl 3-oxo-3-(prop-2-ynylamino)propanoate has a molecular weight of 155.15 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 86014942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).