phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C18H17NO4S — CID 2999256

IUPACphenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C18H17NO4S/c20-15(13-6-2-1-3-7-13)12-23-18(22)14-8-4-10-19(14)17(21)16-9-5-11-24-16/h1-3,5-7,9,11,14H,4,8,10,12H2
InChIKeyNUPZUWUMYTYJEF-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.78
Rot. Bonds5

About phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2999256) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namephenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2999256
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namephenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C18H17NO4S/c20-15(13-6-2-1-3-7-13)12-23-18(22)14-8-4-10-19(14)17(21)16-9-5-11-24-16/h1-3,5-7,9,11,14H,4,8,10,12H2
InChIKeyNUPZUWUMYTYJEF-UHFFFAOYSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2999256) is phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)C1CCCN1C(=O)c1cccs1)c1ccccc1.
What is the InChIKey of phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is NUPZUWUMYTYJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-15(13-6-2-1-3-7-13)12-23-18(22)14-8-4-10-19(14)17(21)16-9-5-11-24-16/h1-3,5-7,9,11,14H,4,8,10,12H2.
What are the key properties of phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2999256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).