benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate

C19H22NO5S- — CID 22120947

IUPACbenzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NC1(C(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C12H15NO2.C7H8O3S/c13-12(7-4-8-12)11(14)15-9-10-5-2-1-3-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6H,4,7-9,13H2;2-5H,1H3,(H,8,9,10)/p-1
InChIKeyVMURDJGCQYSKKE-UHFFFAOYSA-M
MW376.45 g/mol
LogP2.51
Rot. Bonds4

About benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate

benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate (PubChem CID 22120947) has the molecular formula C19H22NO5S- and a molecular weight of 376.45 g/mol. Its IUPAC name is benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebenzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
PubChem CID22120947
Molecular FormulaC19H22NO5S-
Molecular Weight376.45 g/mol
Exact Mass376.12
IUPAC Namebenzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NC1(C(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C12H15NO2.C7H8O3S/c13-12(7-4-8-12)11(14)15-9-10-5-2-1-3-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6H,4,7-9,13H2;2-5H,1H3,(H,8,9,10)/p-1
InChIKeyVMURDJGCQYSKKE-UHFFFAOYSA-M
XLogP2.51
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
CID 22120946
4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 11003739
1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate
CID 78357856
cyclopentyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid
CID 86720670
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate
CID 173344953
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium
CID 169430102
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate
CID 91578498
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927

Frequently Asked Questions

What is the IUPAC name of benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate?
The IUPAC name of benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate (CID 22120947) is benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate.
What is the SMILES notation for benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate?
The canonical SMILES for benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.NC1(C(=O)OCc2ccccc2)CCC1.
What is the InChIKey of benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate?
The InChIKey is VMURDJGCQYSKKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO2.C7H8O3S/c13-12(7-4-8-12)11(14)15-9-10-5-2-1-3-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6H,4,7-9,13H2;2-5H,1H3,(H,8,9,10)/p-1.
What are the key properties of benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate?
benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate has a molecular weight of 376.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate is sourced from PubChem (CID 22120947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).