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

C12H23NO2 — CID 62354098

IUPACethyl 3-ethyl-2-(prop-2-enylamino)pentanoate
SMILESC=CCNC(C(=O)OCC)C(CC)CC
InChIInChI=1S/C12H23NO2/c1-5-9-13-11(10(6-2)7-3)12(14)15-8-4/h5,10-11,13H,1,6-9H2,2-4H3
InChIKeyJALYBLNVZBWUTA-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.13
Rot. Bonds8

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

ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate (PubChem CID 62354098) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-(prop-2-enylamino)pentanoate
PubChem CID62354098
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl 3-ethyl-2-(prop-2-enylamino)pentanoate
SMILESC=CCNC(C(=O)OCC)C(CC)CC
InChIInChI=1S/C12H23NO2/c1-5-9-13-11(10(6-2)7-3)12(14)15-8-4/h5,10-11,13H,1,6-9H2,2-4H3
InChIKeyJALYBLNVZBWUTA-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate?
The IUPAC name of ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate (CID 62354098) is ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate.
What is the SMILES notation for ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate?
The canonical SMILES for ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate is C=CCNC(C(=O)OCC)C(CC)CC.
What is the InChIKey of ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate?
The InChIKey is JALYBLNVZBWUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-9-13-11(10(6-2)7-3)12(14)15-8-4/h5,10-11,13H,1,6-9H2,2-4H3.
What are the key properties of ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate?
ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate has a molecular weight of 213.32 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate is sourced from PubChem (CID 62354098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).