methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate

C11H19NO2S — CID 103256939

IUPACmethyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CCCS1
InChIInChI=1S/C11H19NO2S/c1-9(11(13)14-2)5-6-12-8-10-4-3-7-15-10/h5,10,12H,3-4,6-8H2,1-2H3
InChIKeyQSTYYJXOAXMFRY-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.59
Rot. Bonds5

About methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate

methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate (PubChem CID 103256939) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate
PubChem CID103256939
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CCCS1
InChIInChI=1S/C11H19NO2S/c1-9(11(13)14-2)5-6-12-8-10-4-3-7-15-10/h5,10,12H,3-4,6-8H2,1-2H3
InChIKeyQSTYYJXOAXMFRY-UHFFFAOYSA-N
XLogP1.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate
CID 103244427
methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319
ethyl 2-(thiolan-2-ylmethylamino)acetate
CID 80585602
(E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
CID 107900103
3-chloro-2-methyl-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
CID 106437912
N-propyl-2-(thiolan-2-ylmethylamino)acetamide
CID 80585576
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
2,3-dimethyl-4-oxo-4-(thiolan-2-ylmethylamino)but-2-enoic acid
CID 80585227
methyl 2-(thian-2-yl)acetate
CID 89356872
ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate
CID 80585302
N,N-dimethyl-3-(thiolan-2-ylmethylamino)propanamide
CID 80585387
methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
CID 103260025

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate (CID 103256939) is methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate is COC(=O)C(C)=CCNCC1CCCS1.
What is the InChIKey of methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate?
The InChIKey is QSTYYJXOAXMFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-9(11(13)14-2)5-6-12-8-10-4-3-7-15-10/h5,10,12H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate?
methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate has a molecular weight of 229.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate is sourced from PubChem (CID 103256939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).