3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate

C19H20N2O9S — CID 11762172

IUPAC3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O9S/c1-3-28-17(24)19(18(25)29-4-2)15(20-13(22)9-14(20)31-19)16(23)30-10-11-5-7-12(8-6-11)21(26)27/h5-8,14-15H,3-4,9-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyGCNHZKSGCSEODH-CABCVRRESA-N
MW452.44 g/mol
LogP1.18
Rot. Bonds8

About 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate

3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate (PubChem CID 11762172) has the molecular formula C19H20N2O9S and a molecular weight of 452.44 g/mol. Its IUPAC name is 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate.

Molecular Properties

Compound Name3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
PubChem CID11762172
Molecular FormulaC19H20N2O9S
Molecular Weight452.44 g/mol
Exact Mass452.09
IUPAC Name3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O9S/c1-3-28-17(24)19(18(25)29-4-2)15(20-13(22)9-14(20)31-19)16(23)30-10-11-5-7-12(8-6-11)21(26)27/h5-8,14-15H,3-4,9-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyGCNHZKSGCSEODH-CABCVRRESA-N
XLogP1.18
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,3R,5S)-3-(acetylsulfanylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629549
(4-nitrophenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165976
(4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15616808
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl 3-[(4-methoxycarbonyltriazol-2-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23048116
(4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23048126
dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
CID 14769712
(4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14520131
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(4-nitrophenyl)methyl (5R)-3-ethoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70410552
(4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88664828
(4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-7-oxo-3-[(4-prop-2-ynoxycarbonyltriazol-1-yl)methyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56630869

Frequently Asked Questions

What is the IUPAC name of 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate?
The IUPAC name of 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate (CID 11762172) is 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate.
What is the SMILES notation for 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate?
The canonical SMILES for 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate is CCOC(=O)C1(C(=O)OCC)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate?
The InChIKey is GCNHZKSGCSEODH-CABCVRRESA-N. The full InChI is InChI=1S/C19H20N2O9S/c1-3-28-17(24)19(18(25)29-4-2)15(20-13(22)9-14(20)31-19)16(23)30-10-11-5-7-12(8-6-11)21(26)27/h5-8,14-15H,3-4,9-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate?
3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate has a molecular weight of 452.44 g/mol, XLogP of 1.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate is sourced from PubChem (CID 11762172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).