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

C13H16FNO2S — CID 101433552

IUPACmethyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1CSc1ccc(F)cc1
InChIInChI=1S/C13H16FNO2S/c1-17-13(16)15-8-2-3-11(15)9-18-12-6-4-10(14)5-7-12/h4-7,11H,2-3,8-9H2,1H3
InChIKeyBOVQIFXNYVPEAF-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.15
Rot. Bonds3

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

methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 101433552) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID101433552
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Namemethyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1CSc1ccc(F)cc1
InChIInChI=1S/C13H16FNO2S/c1-17-13(16)15-8-2-3-11(15)9-18-12-6-4-10(14)5-7-12/h4-7,11H,2-3,8-9H2,1H3
InChIKeyBOVQIFXNYVPEAF-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409959
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 86841431
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate
CID 90970530
N-[2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 87009534
methyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 11062814
N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 71867519
tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate (CID 101433552) is methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate is COC(=O)N1CCCC1CSc1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is BOVQIFXNYVPEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-17-13(16)15-8-2-3-11(15)9-18-12-6-4-10(14)5-7-12/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate?
methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101433552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).