(3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C17H16FNO3S — CID 78760972

IUPAC(3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H16FNO3S/c18-13-5-1-4-12(10-13)11-22-17(21)14-6-2-8-19(14)16(20)15-7-3-9-23-15/h1,3-5,7,9-10,14H,2,6,8,11H2
InChIKeyPSYARWJSTWBJAL-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.24
Rot. Bonds4

About (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

(3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 78760972) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID78760972
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name(3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H16FNO3S/c18-13-5-1-4-12(10-13)11-22-17(21)14-6-2-8-19(14)16(20)15-7-3-9-23-15/h1,3-5,7,9-10,14H,2,6,8,11H2
InChIKeyPSYARWJSTWBJAL-UHFFFAOYSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 78760972) is (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(OCc1cccc(F)c1)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PSYARWJSTWBJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c18-13-5-1-4-12(10-13)11-22-17(21)14-6-2-8-19(14)16(20)15-7-3-9-23-15/h1,3-5,7,9-10,14H,2,6,8,11H2.
What are the key properties of (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
(3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 78760972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).