(E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid

C15H19NO4S — CID 79998974

IUPAC(E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N2CCCC(CO)C2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10-7-13(21-12(10)4-5-14(18)19)15(20)16-6-2-3-11(8-16)9-17/h4-5,7,11,17H,2-3,6,8-9H2,1H3,(H,18,19)/b5-4+
InChIKeyPLXNXZQMEZNZBV-SNAWJCMRSA-N
MW309.39 g/mol
LogP2.00
Rot. Bonds4

About (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 79998974) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID79998974
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N2CCCC(CO)C2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10-7-13(21-12(10)4-5-14(18)19)15(20)16-6-2-3-11(8-16)9-17/h4-5,7,11,17H,2-3,6,8-9H2,1H3,(H,18,19)/b5-4+
InChIKeyPLXNXZQMEZNZBV-SNAWJCMRSA-N
XLogP2.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 115966675
(E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 115561253
(E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999809
(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 112628119
[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 79996780
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 65238887
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
(2-ethyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110907783
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 107228516
(5-amino-2,4-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 102705090
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid (CID 79998974) is (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)N2CCCC(CO)C2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is PLXNXZQMEZNZBV-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-7-13(21-12(10)4-5-14(18)19)15(20)16-6-2-3-11(8-16)9-17/h4-5,7,11,17H,2-3,6,8-9H2,1H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79998974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).