methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate

C15H21BrN2O2S — CID 79557139

IUPACmethyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC1CCSc1ncccc1Br
InChIInChI=1S/C15H21BrN2O2S/c1-17-15(14(19)20-2)8-3-5-11(15)7-10-21-13-12(16)6-4-9-18-13/h4,6,9,11,17H,3,5,7-8,10H2,1-2H3
InChIKeyWBDQVIUAFUCSSI-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.26
Rot. Bonds6

About methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate

methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 79557139) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID79557139
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Namemethyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC1CCSc1ncccc1Br
InChIInChI=1S/C15H21BrN2O2S/c1-17-15(14(19)20-2)8-3-5-11(15)7-10-21-13-12(16)6-4-9-18-13/h4,6,9,11,17H,3,5,7-8,10H2,1-2H3
InChIKeyWBDQVIUAFUCSSI-UHFFFAOYSA-N
XLogP3.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79555805
2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79577540
ethyl 1-amino-2-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]cyclopentane-1-carboxylate
CID 79557657
methyl 1-(cyclopropylamino)-2-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate
CID 106924901
methyl 2-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79571778
ethyl 1-(methylamino)-2-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate
CID 104603859
1-(methylamino)-2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxamide
CID 79587868
methyl 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79578047
methyl 1-(methylamino)-2-[2-(2-methyloxolan-3-yl)sulfanylethyl]cyclopentane-1-carboxylate
CID 107755276
methyl 1-(ethylamino)-2-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate
CID 104603829
1-(methylamino)-2-(2-phenoxyethyl)cyclopentane-1-carboxylic acid
CID 79587207
methyl 2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79563943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate (CID 79557139) is methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate is CNC1(C(=O)OC)CCCC1CCSc1ncccc1Br.
What is the InChIKey of methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is WBDQVIUAFUCSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-17-15(14(19)20-2)8-3-5-11(15)7-10-21-13-12(16)6-4-9-18-13/h4,6,9,11,17H,3,5,7-8,10H2,1-2H3.
What are the key properties of methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate?
methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 373.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79557139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).