methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate

C14H16FNO3S — CID 43409959

IUPACmethyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H16FNO3S/c1-19-14(18)12-3-2-8-16(12)13(17)9-20-11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3
InChIKeyZGJMNJRUCMRHLU-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.08
Rot. Bonds4

About methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate (PubChem CID 43409959) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
PubChem CID43409959
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Namemethyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H16FNO3S/c1-19-14(18)12-3-2-8-16(12)13(17)9-20-11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3
InChIKeyZGJMNJRUCMRHLU-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409923
methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
CID 43422559
methyl 4-[2-(4-fluorophenyl)sulfanylacetyl]morpholine-3-carboxylate
CID 115670262
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 101433552
methyl 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 43423447
methyl 1-(2-thiophen-2-ylsulfanylacetyl)piperidine-2-carboxylate
CID 78986623
methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate
CID 43410117
methyl 1-(2,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410121
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate (CID 43409959) is methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CSc1ccc(F)cc1.
What is the InChIKey of methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZGJMNJRUCMRHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-19-14(18)12-3-2-8-16(12)13(17)9-20-11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43409959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).