tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate

C28H33NO6S — CID 134944317

IUPACtert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C2=C(COCc3ccccc3)C3CCC(=O)[C@]23C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33NO6S/c1-19-11-13-21(14-12-19)36(32,33)29(5)25-22(18-34-17-20-9-7-6-8-10-20)23-15-16-24(30)28(23,25)26(31)35-27(2,3)4/h6-14,23H,15-18H2,1-5H3/t23?,28-/m0/s1
InChIKeyXRAKGFXWEVLRDC-WOKNPCPGSA-N
MW511.64 g/mol
LogP4.41
Rot. Bonds8

About tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate

tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate (PubChem CID 134944317) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate
PubChem CID134944317
Molecular FormulaC28H33NO6S
Molecular Weight511.64 g/mol
Exact Mass511.20
IUPAC Nametert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C2=C(COCc3ccccc3)C3CCC(=O)[C@]23C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33NO6S/c1-19-11-13-21(14-12-19)36(32,33)29(5)25-22(18-34-17-20-9-7-6-8-10-20)23-15-16-24(30)28(23,25)26(31)35-27(2,3)4/h6-14,23H,15-18H2,1-5H3/t23?,28-/m0/s1
InChIKeyXRAKGFXWEVLRDC-WOKNPCPGSA-N
XLogP4.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate
CID 91308196
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate
CID 102392777
tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
CID 11812570
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 16655816
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
CID 101472118
tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate
CID 122366374
N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide
CID 134949991
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate (CID 134944317) is tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate is Cc1ccc(S(=O)(=O)N(C)C2=C(COCc3ccccc3)C3CCC(=O)[C@]23C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate?
The InChIKey is XRAKGFXWEVLRDC-WOKNPCPGSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-19-11-13-21(14-12-19)36(32,33)29(5)25-22(18-34-17-20-9-7-6-8-10-20)23-15-16-24(30)28(23,25)26(31)35-27(2,3)4/h6-14,23H,15-18H2,1-5H3/t23?,28-/m0/s1.
What are the key properties of tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate?
tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate is sourced from PubChem (CID 134944317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).