chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H16ClNO5S — CID 15408005

IUPACchloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCCl)=C([C@H]3CCCO3)S[C@H]12
InChIInChI=1S/C13H16ClNO5S/c1-6(16)8-11(17)15-9(13(18)20-5-14)10(21-12(8)15)7-3-2-4-19-7/h6-8,12,16H,2-5H2,1H3/t6-,7-,8+,12-/m1/s1
InChIKeyUKWIVDYBDWYBTM-HZLHGAJGSA-N
MW333.79 g/mol
LogP1.03
Rot. Bonds4

About chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15408005) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namechloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID15408005
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Namechloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCCl)=C([C@H]3CCCO3)S[C@H]12
InChIInChI=1S/C13H16ClNO5S/c1-6(16)8-11(17)15-9(13(18)20-5-14)10(21-12(8)15)7-3-2-4-19-7/h6-8,12,16H,2-5H2,1H3/t6-,7-,8+,12-/m1/s1
InChIKeyUKWIVDYBDWYBTM-HZLHGAJGSA-N
XLogP1.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 122172901
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 163321671
(6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 16760204
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662432
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid
CID 175673898
1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90074355
sodium;(5R,6S)-7-oxo-3-[(2R)-oxolan-2-yl]-6-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate
CID 171381745
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57120145
(5S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22838032
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-yl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22838027
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 102506447
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179

Frequently Asked Questions

What is the IUPAC name of chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15408005) is chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCCl)=C([C@H]3CCCO3)S[C@H]12.
What is the InChIKey of chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is UKWIVDYBDWYBTM-HZLHGAJGSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-6(16)8-11(17)15-9(13(18)20-5-14)10(21-12(8)15)7-3-2-4-19-7/h6-8,12,16H,2-5H2,1H3/t6-,7-,8+,12-/m1/s1.
What are the key properties of chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 333.79 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15408005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).