methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate

C16H22BrNO2S — CID 79555805

IUPACmethyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC1CCSc1cccc(Br)c1
InChIInChI=1S/C16H22BrNO2S/c1-18-16(15(19)20-2)9-4-5-12(16)8-10-21-14-7-3-6-13(17)11-14/h3,6-7,11-12,18H,4-5,8-10H2,1-2H3
InChIKeyKDCMGIAUZKICST-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.86
Rot. Bonds6

About methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate

methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 79555805) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID79555805
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Namemethyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC1CCSc1cccc(Br)c1
InChIInChI=1S/C16H22BrNO2S/c1-18-16(15(19)20-2)9-4-5-12(16)8-10-21-14-7-3-6-13(17)11-14/h3,6-7,11-12,18H,4-5,8-10H2,1-2H3
InChIKeyKDCMGIAUZKICST-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79557139
1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79583326
methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79586985
2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577847
2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79587982
methyl 2-[2-(3-methoxy-3-methylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 106666862
methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79587544
methyl 1-amino-2-[2-(4-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79588025
methyl 2-(2-cyclohexyloxyethyl)-1-(methylamino)cyclopentane-1-carboxylate
CID 79581318
methyl 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79578047
methyl 1-(methylamino)-2-(2-pentoxyethyl)cyclopentane-1-carboxylate
CID 79587746
[2-[2-(3-chlorophenyl)sulfanylethyl]-1-(methylamino)cyclopentyl]methanol
CID 79582100

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate (CID 79555805) is methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate is CNC1(C(=O)OC)CCCC1CCSc1cccc(Br)c1.
What is the InChIKey of methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is KDCMGIAUZKICST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-18-16(15(19)20-2)9-4-5-12(16)8-10-21-14-7-3-6-13(17)11-14/h3,6-7,11-12,18H,4-5,8-10H2,1-2H3.
What are the key properties of methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate?
methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 372.33 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79555805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).