methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate

C14H17NO3S — CID 78968114

IUPACmethyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2ccc(C)s2)C1
InChIInChI=1S/C14H17NO3S/c1-10-3-4-12(19-10)5-6-13(16)15-8-7-11(9-15)14(17)18-2/h3-6,11H,7-9H2,1-2H3
InChIKeyYQDRPGSARBTNAO-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.09
Rot. Bonds3

About methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate

methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate (PubChem CID 78968114) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
PubChem CID78968114
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2ccc(C)s2)C1
InChIInChI=1S/C14H17NO3S/c1-10-3-4-12(19-10)5-6-13(16)15-8-7-11(9-15)14(17)18-2/h3-6,11H,7-9H2,1-2H3
InChIKeyYQDRPGSARBTNAO-UHFFFAOYSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 112627196
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 115775121
methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968036
3-(5-methylthiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 76872983
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919406
(E)-N-cycloheptyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427568
3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55433025
methyl 1-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754986
methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919115
6-methyl-1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 56819179

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate (CID 78968114) is methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)C=Cc2ccc(C)s2)C1.
What is the InChIKey of methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate?
The InChIKey is YQDRPGSARBTNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-3-4-12(19-10)5-6-13(16)15-8-7-11(9-15)14(17)18-2/h3-6,11H,7-9H2,1-2H3.
What are the key properties of methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate?
methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 78968114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).