methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate

C13H23NO6S — CID 89420121

IUPACmethylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
SMILESCCOC(=O)NCC1(CC(=O)OS(C)(=O)=O)CCCCC1
InChIInChI=1S/C13H23NO6S/c1-3-19-12(16)14-10-13(7-5-4-6-8-13)9-11(15)20-21(2,17)18/h3-10H2,1-2H3,(H,14,16)
InChIKeyJNYOYQWKJJDLNY-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.58
Rot. Bonds6

About methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate

methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate (PubChem CID 89420121) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
PubChem CID89420121
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Namemethylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
SMILESCCOC(=O)NCC1(CC(=O)OS(C)(=O)=O)CCCCC1
InChIInChI=1S/C13H23NO6S/c1-3-19-12(16)14-10-13(7-5-4-6-8-13)9-11(15)20-21(2,17)18/h3-10H2,1-2H3,(H,14,16)
InChIKeyJNYOYQWKJJDLNY-UHFFFAOYSA-N
XLogP1.58
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(1-propylcyclopropyl)methyl]carbamate
CID 103762312
ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate
CID 11414953
1-[(ethoxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435935
ethyl N-[(2-silyloxan-2-yl)methyl]carbamate
CID 175525267
2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 2-[1-[(piperidine-4-carbonylamino)methyl]cyclohexyl]acetate
CID 11220628
2-[1-[[(2-ethoxy-2-oxoethyl)sulfonylamino]methyl]cyclobutyl]acetic acid
CID 81164883
methyl 2-[1-(acetamidomethyl)cyclopentyl]acetate
CID 142068659
2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91438858
tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 140664747

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate?
The IUPAC name of methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate (CID 89420121) is methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate.
What is the SMILES notation for methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate?
The canonical SMILES for methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate is CCOC(=O)NCC1(CC(=O)OS(C)(=O)=O)CCCCC1.
What is the InChIKey of methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate?
The InChIKey is JNYOYQWKJJDLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-3-19-12(16)14-10-13(7-5-4-6-8-13)9-11(15)20-21(2,17)18/h3-10H2,1-2H3,(H,14,16).
What are the key properties of methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate?
methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate has a molecular weight of 321.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate is sourced from PubChem (CID 89420121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).