tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate

C17H23NO5S — CID 10991820

IUPACtert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C2C[C@@H]3O[C@@H]3C2)cc1
InChIInChI=1S/C17H23NO5S/c1-11-5-7-13(8-6-11)24(20,21)18(16(19)23-17(2,3)4)12-9-14-15(10-12)22-14/h5-8,12,14-15H,9-10H2,1-4H3/t12?,14-,15+
InChIKeyAYKYSQXZNXFUJQ-LQDVMPOASA-N
MW353.44 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate

tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate (PubChem CID 10991820) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
PubChem CID10991820
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nametert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C2C[C@@H]3O[C@@H]3C2)cc1
InChIInChI=1S/C17H23NO5S/c1-11-5-7-13(8-6-11)24(20,21)18(16(19)23-17(2,3)4)12-9-14-15(10-12)22-14/h5-8,12,14-15H,9-10H2,1-4H3/t12?,14-,15+
InChIKeyAYKYSQXZNXFUJQ-LQDVMPOASA-N
XLogP2.85
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate (CID 10991820) is tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate is Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C2C[C@@H]3O[C@@H]3C2)cc1.
What is the InChIKey of tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate?
The InChIKey is AYKYSQXZNXFUJQ-LQDVMPOASA-N. The full InChI is InChI=1S/C17H23NO5S/c1-11-5-7-13(8-6-11)24(20,21)18(16(19)23-17(2,3)4)12-9-14-15(10-12)22-14/h5-8,12,14-15H,9-10H2,1-4H3/t12?,14-,15+.
What are the key properties of tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate?
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate has a molecular weight of 353.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate is sourced from PubChem (CID 10991820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).