benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate

C15H16N2O3S2 — CID 70605997

IUPACbenzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate
SMILESNC1C(=O)N2C(C(=O)OCc3ccccc3)C3(CSC3)S[C@H]12
InChIInChI=1S/C15H16N2O3S2/c16-10-12(18)17-11(15(7-21-8-15)22-13(10)17)14(19)20-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8,16H2/t10?,11?,13-/m1/s1
InChIKeyMRKQXSMQGCFJIQ-GCZXYKMCSA-N
MW336.44 g/mol
LogP0.83
Rot. Bonds3

About benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate

benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate (PubChem CID 70605997) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate
PubChem CID70605997
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Namebenzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate
SMILESNC1C(=O)N2C(C(=O)OCc3ccccc3)C3(CSC3)S[C@H]12
InChIInChI=1S/C15H16N2O3S2/c16-10-12(18)17-11(15(7-21-8-15)22-13(10)17)14(19)20-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8,16H2/t10?,11?,13-/m1/s1
InChIKeyMRKQXSMQGCFJIQ-GCZXYKMCSA-N
XLogP0.83
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate
CID 154326219
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
benzyl (2S)-6-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 134917117
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
benzyl (2S,5R,6R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14518805
benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587817
benzyl (2S,5R,6R)-6-bromo-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10960057
benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate?
The IUPAC name of benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate (CID 70605997) is benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate.
What is the SMILES notation for benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate?
The canonical SMILES for benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate is NC1C(=O)N2C(C(=O)OCc3ccccc3)C3(CSC3)S[C@H]12.
What is the InChIKey of benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate?
The InChIKey is MRKQXSMQGCFJIQ-GCZXYKMCSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c16-10-12(18)17-11(15(7-21-8-15)22-13(10)17)14(19)20-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8,16H2/t10?,11?,13-/m1/s1.
What are the key properties of benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate?
benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-thietane]-2-carboxylate is sourced from PubChem (CID 70605997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).