methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate

C15H18FNO4S — CID 99982042

IUPACmethyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)COc2ccc(F)cc2)C1
InChIInChI=1S/C15H18FNO4S/c1-20-15(19)10-22-13-6-7-17(8-13)14(18)9-21-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3/t13-/m0/s1
InChIKeyAWXNZLDZYKEKOJ-ZDUSSCGKSA-N
MW327.38 g/mol
LogP1.71
Rot. Bonds6

About methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982042) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982042
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Namemethyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)COc2ccc(F)cc2)C1
InChIInChI=1S/C15H18FNO4S/c1-20-15(19)10-22-13-6-7-17(8-13)14(18)9-21-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3/t13-/m0/s1
InChIKeyAWXNZLDZYKEKOJ-ZDUSSCGKSA-N
XLogP1.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325
methyl 1-[2-(4-fluorophenoxy)acetyl]piperidine-3-carboxylate
CID 78918965
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982058
methyl N-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]carbamate
CID 110822979
4-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91921344
methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982196
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264274

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate (CID 99982042) is methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(C(=O)COc2ccc(F)cc2)C1.
What is the InChIKey of methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is AWXNZLDZYKEKOJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18FNO4S/c1-20-15(19)10-22-13-6-7-17(8-13)14(18)9-21-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 327.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).