benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid

C20H24N2O5S — CID 86633081

IUPACbenzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)N1C[C@@H]2CN[C@@H]2C1
InChIInChI=1S/C13H16N2O2.C7H8O3S/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,11-12,14H,6-9H2;2-5H,1H3,(H,8,9,10)/t11-,12+;/m0./s1
InChIKeyZKVMXSWYRAAHIY-ZVWHLABXSA-N
MW404.49 g/mol
LogP2.47
Rot. Bonds3

About benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid

benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 86633081) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
PubChem CID86633081
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namebenzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)N1C[C@@H]2CN[C@@H]2C1
InChIInChI=1S/C13H16N2O2.C7H8O3S/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,11-12,14H,6-9H2;2-5H,1H3,(H,8,9,10)/t11-,12+;/m0./s1
InChIKeyZKVMXSWYRAAHIY-ZVWHLABXSA-N
XLogP2.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.47
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

benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 27281884
benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride
CID 127263572
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
CID 138393666
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
CID 169444963
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid
CID 19591394
benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 101039813
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid (CID 86633081) is benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)N1C[C@@H]2CN[C@@H]2C1.
What is the InChIKey of benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is ZKVMXSWYRAAHIY-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H16N2O2.C7H8O3S/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,11-12,14H,6-9H2;2-5H,1H3,(H,8,9,10)/t11-,12+;/m0./s1.
What are the key properties of benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid?
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 404.49 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86633081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).