cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid

C17H25NO5S — CID 86720670

IUPACcyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1(C(=O)OC2CCCC2)CCC1
InChIInChI=1S/C10H17NO2.C7H8O3S/c11-10(6-3-7-10)9(12)13-8-4-1-2-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h8H,1-7,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyMOZTXKYIVTVXRV-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.60
Rot. Bonds3

About cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid

cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 86720670) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namecyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid
PubChem CID86720670
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Namecyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1(C(=O)OC2CCCC2)CCC1
InChIInChI=1S/C10H17NO2.C7H8O3S/c11-10(6-3-7-10)9(12)13-8-4-1-2-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h8H,1-7,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyMOZTXKYIVTVXRV-UHFFFAOYSA-N
XLogP2.60
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid
CID 89497102
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
CID 22120947
1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid
CID 173060811
1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
CID 22120946
4-methylbenzenesulfonic acid
CID 157221593
cyclohexyl 2-(4-methylphenyl)sulfonylacetate
CID 139933547
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
(3-methoxycyclohexyl) 1-aminocyclobutane-1-carboxylate
CID 81161404
2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid
CID 175981563
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid (CID 86720670) is cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC1(C(=O)OC2CCCC2)CCC1.
What is the InChIKey of cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is MOZTXKYIVTVXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.C7H8O3S/c11-10(6-3-7-10)9(12)13-8-4-1-2-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h8H,1-7,11H2;2-5H,1H3,(H,8,9,10).
What are the key properties of cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid?
cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 355.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86720670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).