benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid

C21H26N2O5S — CID 138393666

IUPACbenzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)N1CCC2(CNC2)C1
InChIInChI=1S/C14H18N2O2.C7H8O3S/c17-13(18-8-12-4-2-1-3-5-12)16-7-6-14(11-16)9-15-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,15H,6-11H2;2-5H,1H3,(H,8,9,10)
InChIKeyNKGGQRIPVHFWHN-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.86
Rot. Bonds3

About benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid

benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 138393666) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
PubChem CID138393666
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namebenzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)N1CCC2(CNC2)C1
InChIInChI=1S/C14H18N2O2.C7H8O3S/c17-13(18-8-12-4-2-1-3-5-12)16-7-6-14(11-16)9-15-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,15H,6-11H2;2-5H,1H3,(H,8,9,10)
InChIKeyNKGGQRIPVHFWHN-UHFFFAOYSA-N
XLogP2.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2,6-diazaspiro[3.4]octane-6-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

benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid
CID 19591394
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447
2-(2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 71649736
benzyl 2-methyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 118883097
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665

Frequently Asked Questions

What is the IUPAC name of benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid (CID 138393666) is benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)N1CCC2(CNC2)C1.
What is the InChIKey of benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is NKGGQRIPVHFWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C7H8O3S/c17-13(18-8-12-4-2-1-3-5-12)16-7-6-14(11-16)9-15-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,15H,6-11H2;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid?
benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 418.52 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 138393666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).