(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid

C14H17NO4S — CID 115966682

IUPAC(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(O)C1CCN(C(=O)c2csc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C14H17NO4S/c1-9(16)10-4-5-15(7-10)14(19)11-6-12(20-8-11)2-3-13(17)18/h2-3,6,8-10,16H,4-5,7H2,1H3,(H,17,18)/b3-2+
InChIKeyLJBMFIMWXOWHHU-NSCUHMNNSA-N
MW295.36 g/mol
LogP1.69
Rot. Bonds4

About (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 115966682) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID115966682
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(O)C1CCN(C(=O)c2csc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C14H17NO4S/c1-9(16)10-4-5-15(7-10)14(19)11-6-12(20-8-11)2-3-13(17)18/h2-3,6,8-10,16H,4-5,7H2,1H3,(H,17,18)/b3-2+
InChIKeyLJBMFIMWXOWHHU-NSCUHMNNSA-N
XLogP1.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.69
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

3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 79692653
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680
3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79692636
3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79684571
3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79684732
(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 115966678
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107034180
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 112627475
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 112627387
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 112627290
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 112625849
3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691741

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid (CID 115966682) is (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid is CC(O)C1CCN(C(=O)c2csc(/C=C/C(=O)O)c2)C1.
What is the InChIKey of (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is LJBMFIMWXOWHHU-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9(16)10-4-5-15(7-10)14(19)11-6-12(20-8-11)2-3-13(17)18/h2-3,6,8-10,16H,4-5,7H2,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 115966682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).