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

C12H19NO4S — CID 22828618

IUPACmethyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(C)N2C(=O)[C@@H](C(C)O)[C@H]2SC1(C)C
InChIInChI=1S/C12H19NO4S/c1-6(14)7-8(15)13-9(7)18-11(2,3)12(13,4)10(16)17-5/h6-7,9,14H,1-5H3/t6?,7-,9-,12-/m1/s1
InChIKeyYFAOHKKDGANNDE-WBQQTWPBSA-N
MW273.35 g/mol
LogP0.61
Rot. Bonds2

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

methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22828618) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22828618
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Namemethyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(C)N2C(=O)[C@@H](C(C)O)[C@H]2SC1(C)C
InChIInChI=1S/C12H19NO4S/c1-6(14)7-8(15)13-9(7)18-11(2,3)12(13,4)10(16)17-5/h6-7,9,14H,1-5H3/t6?,7-,9-,12-/m1/s1
InChIKeyYFAOHKKDGANNDE-WBQQTWPBSA-N
XLogP0.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(2S,5R,6S)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70547536
(2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18634352
(2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70549463
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
methyl (5R)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154446667
(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56619098
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88726280
(5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88728296
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70394497
(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 131086062
(2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88597798

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22828618) is methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@]1(C)N2C(=O)[C@@H](C(C)O)[C@H]2SC1(C)C.
What is the InChIKey of methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YFAOHKKDGANNDE-WBQQTWPBSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-6(14)7-8(15)13-9(7)18-11(2,3)12(13,4)10(16)17-5/h6-7,9,14H,1-5H3/t6?,7-,9-,12-/m1/s1.
What are the key properties of methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 273.35 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22828618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).