[5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate

C14H22N6O3S — CID 22807047

IUPAC[5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnc(C2N3C(=O)C(N)[C@@H]3SC2(C)C)n1
InChIInChI=1S/C14H22N6O3S/c1-13(2,3)12(22)23-6-19-17-9(16-18-19)8-14(4,5)24-11-7(15)10(21)20(8)11/h7-8,11H,6,15H2,1-5H3/t7?,8?,11-/m0/s1
InChIKeyRECWLBRZDKJNFY-AYVLWNQUSA-N
MW354.44 g/mol
LogP0.28
Rot. Bonds3

About [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate

[5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 22807047) has the molecular formula C14H22N6O3S and a molecular weight of 354.44 g/mol. Its IUPAC name is [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID22807047
Molecular FormulaC14H22N6O3S
Molecular Weight354.44 g/mol
Exact Mass354.15
IUPAC Name[5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnc(C2N3C(=O)C(N)[C@@H]3SC2(C)C)n1
InChIInChI=1S/C14H22N6O3S/c1-13(2,3)12(22)23-6-19-17-9(16-18-19)8-14(4,5)24-11-7(15)10(21)20(8)11/h7-8,11H,6,15H2,1-5H3/t7?,8?,11-/m0/s1
InChIKeyRECWLBRZDKJNFY-AYVLWNQUSA-N
XLogP0.28
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate (CID 22807047) is [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1nnc(C2N3C(=O)C(N)[C@@H]3SC2(C)C)n1.
What is the InChIKey of [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RECWLBRZDKJNFY-AYVLWNQUSA-N. The full InChI is InChI=1S/C14H22N6O3S/c1-13(2,3)12(22)23-6-19-17-9(16-18-19)8-14(4,5)24-11-7(15)10(21)20(8)11/h7-8,11H,6,15H2,1-5H3/t7?,8?,11-/m0/s1.
What are the key properties of [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
[5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 354.44 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 22807047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).