methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate

C16H23NO3S — CID 79586985

IUPACmethyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSc1cccc(OC)c1
InChIInChI=1S/C16H23NO3S/c1-19-13-6-3-7-14(11-13)21-10-8-12-5-4-9-16(12,17)15(18)20-2/h3,6-7,11-12H,4-5,8-10,17H2,1-2H3
InChIKeyCZCVHFKKSGZCCS-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.85
Rot. Bonds6

About methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate

methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate (PubChem CID 79586985) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
PubChem CID79586985
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSc1cccc(OC)c1
InChIInChI=1S/C16H23NO3S/c1-19-13-6-3-7-14(11-13)21-10-8-12-5-4-9-16(12,17)15(18)20-2/h3,6-7,11-12H,4-5,8-10,17H2,1-2H3
InChIKeyCZCVHFKKSGZCCS-UHFFFAOYSA-N
XLogP2.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-amino-2-[2-(4-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79588025
methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79587544
methyl 1-amino-2-(2-thiophen-2-ylsulfanylethyl)cyclopentane-1-carboxylate
CID 79587263
methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79555805
1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79583326
methyl 1-amino-2-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79582997
methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate
CID 114791644
methyl 1-amino-2-(2-phenylethyl)cyclohexane-1-carboxylate
CID 67920649
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
N-[2-(aminomethyl)cyclopentyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 119604496
5-(3-methoxyphenyl)sulfanylpentanehydrazide
CID 63580608
3-(3-methoxyphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 47154225

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate (CID 79586985) is methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate is COC(=O)C1(N)CCCC1CCSc1cccc(OC)c1.
What is the InChIKey of methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate?
The InChIKey is CZCVHFKKSGZCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-19-13-6-3-7-14(11-13)21-10-8-12-5-4-9-16(12,17)15(18)20-2/h3,6-7,11-12H,4-5,8-10,17H2,1-2H3.
What are the key properties of methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate?
methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79586985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).