prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H22N2O7S — CID 67934115

IUPACprop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1N2C(=O)[C@@H](C(O)c3cccn3C(C)=O)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H22N2O7S/c1-5-9-27-17(24)14-18(3,4)28(25,26)16-12(15(23)20(14)16)13(22)11-7-6-8-19(11)10(2)21/h5-8,12-14,16,22H,1,9H2,2-4H3/t12-,13?,14+,16-/m1/s1
InChIKeyWFFWAOLOQXQNNX-IOJLXPLISA-N
MW410.45 g/mol
LogP0.27
Rot. Bonds5

About prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 67934115) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID67934115
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Nameprop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1N2C(=O)[C@@H](C(O)c3cccn3C(C)=O)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H22N2O7S/c1-5-9-27-17(24)14-18(3,4)28(25,26)16-12(15(23)20(14)16)13(22)11-7-6-8-19(11)10(2)21/h5-8,12-14,16,22H,1,9H2,2-4H3/t12-,13?,14+,16-/m1/s1
InChIKeyWFFWAOLOQXQNNX-IOJLXPLISA-N
XLogP0.27
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67784865
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464246
prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54529713
benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53316467
benzyl (2S,5R,6R)-3,3,6-trimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70512655
(2S,5R,6S)-6-[amino(phenylmethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465558
benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750
benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469754
(2S,5R,6S)-6-[amino(ethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465770
benzyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566073
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469221
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88688914

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 67934115) is prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@@H]1N2C(=O)[C@@H](C(O)c3cccn3C(C)=O)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WFFWAOLOQXQNNX-IOJLXPLISA-N. The full InChI is InChI=1S/C18H22N2O7S/c1-5-9-27-17(24)14-18(3,4)28(25,26)16-12(15(23)20(14)16)13(22)11-7-6-8-19(11)10(2)21/h5-8,12-14,16,22H,1,9H2,2-4H3/t12-,13?,14+,16-/m1/s1.
What are the key properties of prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 67934115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).