methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate

C13H15BrN2O3S — CID 86264281

IUPACmethyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C13H15BrN2O3S/c1-19-12(17)8-20-11-2-3-16(7-11)13(18)9-4-10(14)6-15-5-9/h4-6,11H,2-3,7-8H2,1H3
InChIKeyUFIVJEPLCKFCMV-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264281) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264281
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Namemethyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C13H15BrN2O3S/c1-19-12(17)8-20-11-2-3-16(7-11)13(18)9-4-10(14)6-15-5-9/h4-6,11H,2-3,7-8H2,1H3
InChIKeyUFIVJEPLCKFCMV-UHFFFAOYSA-N
XLogP1.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate with MolForge

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Related Compounds

(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone
CID 97427208
(5-bromo-3-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64598733
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[(3R)-1-(4-tert-butylbenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982581
(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119541646
methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981951
methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264248
(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944
(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586983
(5-bromo-3-pyridinyl)-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 91627007
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 106839194

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 86264281) is methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)c2cncc(Br)c2)C1.
What is the InChIKey of methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is UFIVJEPLCKFCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-19-12(17)8-20-11-2-3-16(7-11)13(18)9-4-10(14)6-15-5-9/h4-6,11H,2-3,7-8H2,1H3.
What are the key properties of methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 359.25 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).