methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate

C14H19NO4S — CID 115971332

IUPACmethyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)CCCc1cccs1
InChIInChI=1S/C14H19NO4S/c1-19-14(18)12-8-10(16)9-15(12)13(17)6-2-4-11-5-3-7-20-11/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3
InChIKeyDTGHDARKMAGISY-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.21
Rot. Bonds5

About methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate (PubChem CID 115971332) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
PubChem CID115971332
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)CCCc1cccs1
InChIInChI=1S/C14H19NO4S/c1-19-14(18)12-8-10(16)9-15(12)13(17)6-2-4-11-5-3-7-20-11/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3
InChIKeyDTGHDARKMAGISY-UHFFFAOYSA-N
XLogP1.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate (CID 115971332) is methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)CCCc1cccs1.
What is the InChIKey of methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is DTGHDARKMAGISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(18)12-8-10(16)9-15(12)13(17)6-2-4-11-5-3-7-20-11/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3.
What are the key properties of methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115971332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).