ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate

C12H21NO3 — CID 114784517

IUPACethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate
SMILESC=C(C)C(NCC1CCCO1)C(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-15-12(14)11(9(2)3)13-8-10-6-5-7-16-10/h10-11,13H,2,4-8H2,1,3H3
InChIKeyKZKVVAJKRXWPRC-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.26
Rot. Bonds6

About ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate

ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate (PubChem CID 114784517) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate
PubChem CID114784517
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate
SMILESC=C(C)C(NCC1CCCO1)C(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-15-12(14)11(9(2)3)13-8-10-6-5-7-16-10/h10-11,13H,2,4-8H2,1,3H3
InChIKeyKZKVVAJKRXWPRC-UHFFFAOYSA-N
XLogP1.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetate
CID 61345194
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
methyl 3-methyl-2-(oxolan-2-ylmethylamino)butanoate
CID 43386449
methyl 2-methyl-3-(oxolan-2-ylmethylamino)butanoate
CID 79391941
ethyl (2R)-4-oxo-2-[[(2S)-oxolan-2-yl]methyl]butanoate
CID 135077669
(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 30030430
ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate
CID 54890518
ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 54890281
2-(oxolan-2-ylmethylamino)heptanamide
CID 61006217
ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
CID 15304158
N-(oxolan-2-ylmethyl)propan-2-amine;hydrochloride
CID 172772952
2-(oxolan-2-yl)-2-(oxolan-2-ylmethylamino)acetamide
CID 82837199

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate?
The IUPAC name of ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate (CID 114784517) is ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate.
What is the SMILES notation for ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate?
The canonical SMILES for ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate is C=C(C)C(NCC1CCCO1)C(=O)OCC.
What is the InChIKey of ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate?
The InChIKey is KZKVVAJKRXWPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-15-12(14)11(9(2)3)13-8-10-6-5-7-16-10/h10-11,13H,2,4-8H2,1,3H3.
What are the key properties of ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate?
ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate is sourced from PubChem (CID 114784517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).