(E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid

C15H21NO4S — CID 114779553

IUPAC(E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1(C)CN(Cc2sccc2/C=C/C(=O)O)CC(CO)O1
InChIInChI=1S/C15H21NO4S/c1-15(2)10-16(7-12(9-17)20-15)8-13-11(5-6-21-13)3-4-14(18)19/h3-6,12,17H,7-10H2,1-2H3,(H,18,19)/b4-3+
InChIKeyYFQCRGOQSIIHOK-ONEGZZNKSA-N
MW311.40 g/mol
LogP1.82
Rot. Bonds5

About (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 114779553) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID114779553
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1(C)CN(Cc2sccc2/C=C/C(=O)O)CC(CO)O1
InChIInChI=1S/C15H21NO4S/c1-15(2)10-16(7-12(9-17)20-15)8-13-11(5-6-21-13)3-4-14(18)19/h3-6,12,17H,7-10H2,1-2H3,(H,18,19)/b4-3+
InChIKeyYFQCRGOQSIIHOK-ONEGZZNKSA-N
XLogP1.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid (CID 114779553) is (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid is CC1(C)CN(Cc2sccc2/C=C/C(=O)O)CC(CO)O1.
What is the InChIKey of (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is YFQCRGOQSIIHOK-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2)10-16(7-12(9-17)20-15)8-13-11(5-6-21-13)3-4-14(18)19/h3-6,12,17H,7-10H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 114779553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).