tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C19H27NO5S — CID 10948934

IUPACtert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO5S/c1-13-5-9-16(10-6-13)26(22,23)24-12-17-14-7-8-15(11-14)20(17)18(21)25-19(2,3)4/h5-6,9-10,14-15,17H,7-8,11-12H2,1-4H3/t14-,15+,17+/m1/s1
InChIKeyIZMXZCRJRQDMBQ-VYDXJSESSA-N
MW381.49 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10948934) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10948934
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nametert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO5S/c1-13-5-9-16(10-6-13)26(22,23)24-12-17-14-7-8-15(11-14)20(17)18(21)25-19(2,3)4/h5-6,9-10,14-15,17H,7-8,11-12H2,1-4H3/t14-,15+,17+/m1/s1
InChIKeyIZMXZCRJRQDMBQ-VYDXJSESSA-N
XLogP3.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
CID 58894166
tert-butyl 3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54775395
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 155600125
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 10646541
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86276472
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 156678841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 10948934) is tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IZMXZCRJRQDMBQ-VYDXJSESSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-13-5-9-16(10-6-13)26(22,23)24-12-17-14-7-8-15(11-14)20(17)18(21)25-19(2,3)4/h5-6,9-10,14-15,17H,7-8,11-12H2,1-4H3/t14-,15+,17+/m1/s1.
What are the key properties of tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 381.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10948934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).