methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate

C15H20BrNO2S — CID 107777524

IUPACmethyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([C@H](C)N)cc2Br)CC1
InChIInChI=1S/C15H20BrNO2S/c1-10(17)11-3-4-13(12(16)7-11)20-9-15(5-6-15)8-14(18)19-2/h3-4,7,10H,5-6,8-9,17H2,1-2H3/t10-/m0/s1
InChIKeyKPSMPKWYIKJVPQ-JTQLQIEISA-N
MW358.30 g/mol
LogP3.90
Rot. Bonds6

About methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777524) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777524
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Namemethyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([C@H](C)N)cc2Br)CC1
InChIInChI=1S/C15H20BrNO2S/c1-10(17)11-3-4-13(12(16)7-11)20-9-15(5-6-15)8-14(18)19-2/h3-4,7,10H,5-6,8-9,17H2,1-2H3/t10-/m0/s1
InChIKeyKPSMPKWYIKJVPQ-JTQLQIEISA-N
XLogP3.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate with MolForge

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Related Compounds

methyl 2-[1-[[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778412
methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777510
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
CID 78938717
methyl 2-[1-[[2-(1-aminoethyl)-4-fluoro-5-methylphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777478
methyl 2-[1-[(3-bromo-2-cyanophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777093
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776858
methyl 2-[1-[[2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778461
methyl 2-[1-[[2-[(1R)-1-aminopropyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777519
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107777524) is methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc([C@H](C)N)cc2Br)CC1.
What is the InChIKey of methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is KPSMPKWYIKJVPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20BrNO2S/c1-10(17)11-3-4-13(12(16)7-11)20-9-15(5-6-15)8-14(18)19-2/h3-4,7,10H,5-6,8-9,17H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 358.30 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).