methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate

C12H19NO2 — CID 135078445

IUPACmethyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate
SMILESC#CCN(CC=C)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H19NO2/c1-6-8-13(9-7-2)11(10(3)4)12(14)15-5/h1,7,10-11H,2,8-9H2,3-5H3
InChIKeyFAEYJYJILDBSRS-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.31
Rot. Bonds6

About methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate

methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate (PubChem CID 135078445) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate
PubChem CID135078445
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate
SMILESC#CCN(CC=C)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H19NO2/c1-6-8-13(9-7-2)11(10(3)4)12(14)15-5/h1,7,10-11H,2,8-9H2,3-5H3
InChIKeyFAEYJYJILDBSRS-UHFFFAOYSA-N
XLogP1.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.31
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

(S)-ethyl 3-methyl-2-(2H-pyrrol-1(5H)-yl)butanoate
CID 59180252
methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate
CID 10313308
Methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate
CID 15656243
Dimethyl 2-[prop-2-enyl(prop-2-ynyl)amino]butanedioate
CID 73230169
Methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate
CID 135083802
Methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate
CID 135083822
Methyl 2-(dimethylamino)-3-methylpent-4-enoate
CID 10702320
methyl (2R)-3-methyl-2-(prop-2-enylamino)butanoate
CID 21636726
Methyl 3-methyl-2-(prop-2-enylamino)butanoate
CID 21670603
Methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate
CID 22955498
Ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate
CID 68549119
ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate
CID 15953208

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate (CID 135078445) is methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate is C#CCN(CC=C)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate?
The InChIKey is FAEYJYJILDBSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-8-13(9-7-2)11(10(3)4)12(14)15-5/h1,7,10-11H,2,8-9H2,3-5H3.
What are the key properties of methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate?
methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate has a molecular weight of 209.29 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]butanoate is sourced from PubChem (CID 135078445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).