methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate

C15H20ClNO2S — CID 107777510

IUPACmethyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([C@@H](C)N)cc2Cl)CC1
InChIInChI=1S/C15H20ClNO2S/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-/m1/s1
InChIKeyFNWVHYPGJVPWJN-SNVBAGLBSA-N
MW313.85 g/mol
LogP3.80
Rot. Bonds6

About methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777510) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777510
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Namemethyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([C@@H](C)N)cc2Cl)CC1
InChIInChI=1S/C15H20ClNO2S/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-/m1/s1
InChIKeyFNWVHYPGJVPWJN-SNVBAGLBSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777524
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 2-[1-[[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778412
methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778406
methyl 2-[1-[[2-(1-aminoethyl)-4-fluoro-5-methylphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777478
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777463
methyl 2-[1-[[2-[(1R)-1-aminopropyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777519
methyl 2-[1-[[2-methyl-4-(methylaminomethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778340
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107777510) is methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc([C@@H](C)N)cc2Cl)CC1.
What is the InChIKey of methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is FNWVHYPGJVPWJN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20ClNO2S/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-/m1/s1.
What are the key properties of methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 313.85 g/mol, XLogP of 3.80, 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-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).