8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate

C25H28N2O5S — CID 101372534

IUPAC8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1CS[C@]2(C(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O5S/c1-24(2,3)32-23(30)27-19(21(28)31-4)16-33-25(27)20(18-13-9-6-10-14-18)26(22(25)29)15-17-11-7-5-8-12-17/h5-14,19-20H,15-16H2,1-4H3/t19-,20+,25+/m0/s1
InChIKeyVMZAYOOARPCCSJ-WZOHSFFVSA-N
MW468.58 g/mol
LogP3.99
Rot. Bonds4

About 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate

8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate (PubChem CID 101372534) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate
PubChem CID101372534
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1CS[C@]2(C(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O5S/c1-24(2,3)32-23(30)27-19(21(28)31-4)16-33-25(27)20(18-13-9-6-10-14-18)26(22(25)29)15-17-11-7-5-8-12-17/h5-14,19-20H,15-16H2,1-4H3/t19-,20+,25+/m0/s1
InChIKeyVMZAYOOARPCCSJ-WZOHSFFVSA-N
XLogP3.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate with MolForge

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Related Compounds

(2S,5R,6R)-6-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048611
2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetic acid
CID 44448919
(4R)-2-phenyl-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 54584177
6-[(2-Azaniumyl-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 5244176
Ampicillin(1-)
CID 640430
4-Thiazolidinecarboxylic acid, 5,5-dimethyl-2-phenyl-3-(((phenylmethyl)amino)acetyl)-, methyl ester, monohydrochloride
CID 3074207
[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10347609
methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate
CID 70686962
2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid
CID 70686964
methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate
CID 70691140
methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate
CID 70695340
2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid
CID 70695341

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate (CID 101372534) is 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate is COC(=O)[C@@H]1CS[C@]2(C(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate?
The InChIKey is VMZAYOOARPCCSJ-WZOHSFFVSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-24(2,3)32-23(30)27-19(21(28)31-4)16-33-25(27)20(18-13-9-6-10-14-18)26(22(25)29)15-17-11-7-5-8-12-17/h5-14,19-20H,15-16H2,1-4H3/t19-,20+,25+/m0/s1.
What are the key properties of 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate?
8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate has a molecular weight of 468.58 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate is sourced from PubChem (CID 101372534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).