cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid

C20H31NO5S — CID 89497102

IUPACcyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(CNC1CCCCC1)OC1CCCC1
InChIInChI=1S/C13H23NO2.C7H8O3S/c15-13(16-12-8-4-5-9-12)10-14-11-6-2-1-3-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,14H,1-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyDURBDXQPPQIWAN-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.64
Rot. Bonds5

About cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid

cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid (PubChem CID 89497102) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namecyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid
PubChem CID89497102
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Namecyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(CNC1CCCCC1)OC1CCCC1
InChIInChI=1S/C13H23NO2.C7H8O3S/c15-13(16-12-8-4-5-9-12)10-14-11-6-2-1-3-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,14H,1-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyDURBDXQPPQIWAN-UHFFFAOYSA-N
XLogP3.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 2-(4-methylphenyl)sulfonylacetate
CID 139933547
cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid
CID 86720670
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
cyclobutyl 2-(4-methylanilino)acetate
CID 62217583
4-(cyclohexylamino)benzenesulfonic acid
CID 141225645
cyclohexyl 2-(benzenesulfonamido)acetate
CID 4983511
cyclopentyl 2-(piperidin-4-ylamino)acetate;dihydrochloride
CID 174595921
4-methylbenzenesulfonic acid
CID 157221593
2-(cyclohexylamino)-N-[(4-methylphenyl)methyl]acetamide
CID 108993564
2-(cycloheptylamino)-1-(2,5-dimethylphenyl)ethanone
CID 82121333
cyclohexyl 2-(4-methyl-2-nitroanilino)acetate
CID 133389893
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid?
The IUPAC name of cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid (CID 89497102) is cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid.
What is the SMILES notation for cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid?
The canonical SMILES for cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(CNC1CCCCC1)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid?
The InChIKey is DURBDXQPPQIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2.C7H8O3S/c15-13(16-12-8-4-5-9-12)10-14-11-6-2-1-3-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,14H,1-10H2;2-5H,1H3,(H,8,9,10).
What are the key properties of cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid?
cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid has a molecular weight of 397.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 89497102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).