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

C17H21NO4S — CID 54129971

IUPACbenzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4S/c1-10(19)12-14(20)18-13(17(2,3)23-15(12)18)16(21)22-9-11-7-5-4-6-8-11/h4-8,10,12-13,15,19H,9H2,1-3H3/t10?,12-,13+,15-/m1/s1
InChIKeyNTQSBNOVLMZEAG-QXTGLRCKSA-N
MW335.43 g/mol
LogP1.79
Rot. Bonds4

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

benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54129971) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54129971
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namebenzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4S/c1-10(19)12-14(20)18-13(17(2,3)23-15(12)18)16(21)22-9-11-7-5-4-6-8-11/h4-8,10,12-13,15,19H,9H2,1-3H3/t10?,12-,13+,15-/m1/s1
InChIKeyNTQSBNOVLMZEAG-QXTGLRCKSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54129971) is benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-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)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NTQSBNOVLMZEAG-QXTGLRCKSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-10(19)12-14(20)18-13(17(2,3)23-15(12)18)16(21)22-9-11-7-5-4-6-8-11/h4-8,10,12-13,15,19H,9H2,1-3H3/t10?,12-,13+,15-/m1/s1.
What are the key properties of benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54129971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).