methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate

C10H15NO2 — CID 135083822

IUPACmethyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(CC=C)C(C)C(=O)OC
InChIInChI=1S/C10H15NO2/c1-5-7-11(8-6-2)9(3)10(12)13-4/h1,6,9H,2,7-8H2,3-4H3
InChIKeyHOLOPHWASNKVEK-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.67
Rot. Bonds5

About methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate

methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate (PubChem CID 135083822) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate
PubChem CID135083822
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(CC=C)C(C)C(=O)OC
InChIInChI=1S/C10H15NO2/c1-5-7-11(8-6-2)9(3)10(12)13-4/h1,6,9H,2,7-8H2,3-4H3
InChIKeyHOLOPHWASNKVEK-UHFFFAOYSA-N
XLogP0.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Allyl-dimethyl-prop-2-ynyloxycarbonylmethyl-ammonium
CID 16682340
(S)-ethyl 2-(2H-pyrrol-1(5H)-yl)propanoate
CID 59180256
N,N-dimethyl-N-[2-oxo-2-(prop-2-yn-1-yloxy)ethyl]prop-2-en-1-aminium
CID 1600802
methyl 2-[[(E)-but-2-enyl]-methylamino]acetate
CID 11051912
Methyl 2-[methyl(prop-2-enyl)amino]acetate
CID 60670358
Methyl 2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]acetate
CID 60754308
Methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate
CID 135078445
Ethyl 2-[bis(prop-2-ynyl)amino]penta-3,4-dienoate
CID 146169440
Diallylglycine methyl ester
CID 11309757
(2-Methoxy-2-oxoethyl)-methyl-bis(prop-2-enyl)azanium
CID 20458560
Ethyl 2-[bis(prop-2-enyl)amino]propanoate
CID 56927023
ethyl (2S)-2-[methyl(prop-2-enyl)amino]propanoate
CID 57227624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate?
The IUPAC name of methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate (CID 135083822) is methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate.
What is the SMILES notation for methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate?
The canonical SMILES for methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate is C#CCN(CC=C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate?
The InChIKey is HOLOPHWASNKVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-5-7-11(8-6-2)9(3)10(12)13-4/h1,6,9H,2,7-8H2,3-4H3.
What are the key properties of methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate?
methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate has a molecular weight of 181.23 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate is sourced from PubChem (CID 135083822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).