ethyl 2-(3-methylbut-2-enylamino)pentanoate

C12H23NO2 — CID 103520467

IUPACethyl 2-(3-methylbut-2-enylamino)pentanoate
SMILESCCCC(NCC=C(C)C)C(=O)OCC
InChIInChI=1S/C12H23NO2/c1-5-7-11(12(14)15-6-2)13-9-8-10(3)4/h8,11,13H,5-7,9H2,1-4H3
InChIKeyFLUIUXGDQXPVNK-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.27
Rot. Bonds7

About ethyl 2-(3-methylbut-2-enylamino)pentanoate

ethyl 2-(3-methylbut-2-enylamino)pentanoate (PubChem CID 103520467) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl 2-(3-methylbut-2-enylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-methylbut-2-enylamino)pentanoate
PubChem CID103520467
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl 2-(3-methylbut-2-enylamino)pentanoate
SMILESCCCC(NCC=C(C)C)C(=O)OCC
InChIInChI=1S/C12H23NO2/c1-5-7-11(12(14)15-6-2)13-9-8-10(3)4/h8,11,13H,5-7,9H2,1-4H3
InChIKeyFLUIUXGDQXPVNK-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-methylbut-2-enylamino)butanoate
CID 106188404
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695
ethyl 2-(phosphanylamino)pentanoate
CID 59113606
ethyl 2-formamido-5-methylhex-4-enoate
CID 10465363
ethyl (2S)-2-[[(2S)-3-oxobutan-2-yl]amino]pentanoate
CID 59838569
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507
ethyl 2-[2-(diethylamino)ethylamino]pentanoate
CID 54890434
ethyl 2-[2-(2-hydroxyethyl)pentylamino]pentanoate
CID 106115403
ethyl 2-(2-cyclopropylethylamino)pentanoate
CID 79040275
ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
CID 62951544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbut-2-enylamino)pentanoate?
The IUPAC name of ethyl 2-(3-methylbut-2-enylamino)pentanoate (CID 103520467) is ethyl 2-(3-methylbut-2-enylamino)pentanoate.
What is the SMILES notation for ethyl 2-(3-methylbut-2-enylamino)pentanoate?
The canonical SMILES for ethyl 2-(3-methylbut-2-enylamino)pentanoate is CCCC(NCC=C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-methylbut-2-enylamino)pentanoate?
The InChIKey is FLUIUXGDQXPVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-7-11(12(14)15-6-2)13-9-8-10(3)4/h8,11,13H,5-7,9H2,1-4H3.
What are the key properties of ethyl 2-(3-methylbut-2-enylamino)pentanoate?
ethyl 2-(3-methylbut-2-enylamino)pentanoate has a molecular weight of 213.32 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbut-2-enylamino)pentanoate is sourced from PubChem (CID 103520467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).