benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H20N2O4S — CID 70480631

IUPACbenzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCO[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@]2(N)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O4S/c1-15(2)16(17,18-12(19)11(21-3)13(18)23-15)14(20)22-9-10-7-5-4-6-8-10/h4-8,11,13H,9,17H2,1-3H3/t11-,13-,16+/m1/s1
InChIKeyHZMCDZHZKIDMRO-KFNAQCHYSA-N
MW336.41 g/mol
LogP1.09
Rot. Bonds4

About benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70480631) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70480631
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namebenzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCO[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@]2(N)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O4S/c1-15(2)16(17,18-12(19)11(21-3)13(18)23-15)14(20)22-9-10-7-5-4-6-8-10/h4-8,11,13H,9,17H2,1-3H3/t11-,13-,16+/m1/s1
InChIKeyHZMCDZHZKIDMRO-KFNAQCHYSA-N
XLogP1.09
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl (2S,5R,6S)-2-amino-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid
CID 88696856
(2S,5R,6R)-6-bromo-2-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18602818
benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70468853
benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70588032
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)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54568247
benzyl (2S)-6-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 134917117
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,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70480631) is benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CO[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@]2(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is HZMCDZHZKIDMRO-KFNAQCHYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-15(2)16(17,18-12(19)11(21-3)13(18)23-15)14(20)22-9-10-7-5-4-6-8-10/h4-8,11,13H,9,17H2,1-3H3/t11-,13-,16+/m1/s1.
What are the key properties of benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-2-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70480631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).