methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate

C13H15FN2O3S — CID 107034377

IUPACmethyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(C(=O)c2ccc(F)c(S)c2)C1
InChIInChI=1S/C13H15FN2O3S/c1-19-13(18)15-9-4-5-16(7-9)12(17)8-2-3-10(14)11(20)6-8/h2-3,6,9,20H,4-5,7H2,1H3,(H,15,18)
InChIKeyBFCNQOVEFHUMMJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.68
Rot. Bonds2

About methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate

methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate (PubChem CID 107034377) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate
PubChem CID107034377
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Namemethyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(C(=O)c2ccc(F)c(S)c2)C1
InChIInChI=1S/C13H15FN2O3S/c1-19-13(18)15-9-4-5-16(7-9)12(17)8-2-3-10(14)11(20)6-8/h2-3,6,9,20H,4-5,7H2,1H3,(H,15,18)
InChIKeyBFCNQOVEFHUMMJ-UHFFFAOYSA-N
XLogP1.68
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]carbamate
CID 110821660
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate
CID 102852032
(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 107030669
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81467076
(4-fluoro-3-sulfanylphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107037232
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
N-[1-(3,4-difluorobenzoyl)piperidin-3-yl]acetamide
CID 47250997
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone
CID 107036472
(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031820

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate (CID 107034377) is methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(C(=O)c2ccc(F)c(S)c2)C1.
What is the InChIKey of methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is BFCNQOVEFHUMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-19-13(18)15-9-4-5-16(7-9)12(17)8-2-3-10(14)11(20)6-8/h2-3,6,9,20H,4-5,7H2,1H3,(H,15,18).
What are the key properties of methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate?
methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 298.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 107034377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).