benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid

C23H29NO5S — CID 169444963

IUPACbenzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@H]1C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)/t13-,14-,15-;/m1./s1
InChIKeyPTLASYHTXGUCJU-RFMLDLTKSA-N
MW431.55 g/mol
LogP3.89
Rot. Bonds4

About benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid

benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 169444963) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
PubChem CID169444963
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Namebenzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@H]1C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)/t13-,14-,15-;/m1./s1
InChIKeyPTLASYHTXGUCJU-RFMLDLTKSA-N
XLogP3.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.89
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

4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 87853296
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
benzyl (2R,3aS,7aR)-6-(methylcarbamoyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
CID 99941060
(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride
CID 159255859
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate
CID 70401750
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid (CID 169444963) is benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@H]1C[C@H]2CCCC[C@H]2N1.
What is the InChIKey of benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is PTLASYHTXGUCJU-RFMLDLTKSA-N. The full InChI is InChI=1S/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)/t13-,14-,15-;/m1./s1.
What are the key properties of benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid?
benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 431.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 169444963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).