(4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H19N3O12S — CID 154413451

IUPAC(4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(COC(=O)OCc1ccc([N+](=O)[O-])cc1)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1
InChIInChI=1S/C24H19N3O12S/c28-19-9-20-25(19)22(23(30)37-10-14-1-5-16(6-2-14)26(32)33)18(40-20)12-36-21(29)13-39-24(31)38-11-15-3-7-17(8-4-15)27(34)35/h1-8,20H,9-13H2/t20-/m1/s1
InChIKeySIHHRWZBXACWGQ-HXUWFJFHSA-N
MW573.49 g/mol
LogP2.96
Rot. Bonds11

About (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154413451) has the molecular formula C24H19N3O12S and a molecular weight of 573.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID154413451
Molecular FormulaC24H19N3O12S
Molecular Weight573.49 g/mol
Exact Mass573.07
IUPAC Name(4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(COC(=O)OCc1ccc([N+](=O)[O-])cc1)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1
InChIInChI=1S/C24H19N3O12S/c28-19-9-20-25(19)22(23(30)37-10-14-1-5-16(6-2-14)26(32)33)18(40-20)12-36-21(29)13-39-24(31)38-11-15-3-7-17(8-4-15)27(34)35/h1-8,20H,9-13H2/t20-/m1/s1
InChIKeySIHHRWZBXACWGQ-HXUWFJFHSA-N
XLogP2.96
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 (5S)-3-(oxan-2-yloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70595734
(4-nitrophenyl)methyl (5R)-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70532252
(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131715231
(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433217
4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid
CID 70570679
(4-nitrophenyl)methyl (5R)-7-oxo-3-(3,3,3-trifluoro-2-oxopropyl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433768
(4-nitrophenyl)methyl 4-ethyl-3-methyl-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13316694
(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54317360
(4-nitrophenyl)methyl (5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70487285
(4-nitrophenyl)methyl 3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526341
(5S)-3-[2-[4-[(4-nitrophenyl)methoxycarbonyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57243337
(4-nitrophenyl)methyl 3-(2-carbamoyloxypropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525604

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154413451) is (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(COC(=O)OCc1ccc([N+](=O)[O-])cc1)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SIHHRWZBXACWGQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19N3O12S/c28-19-9-20-25(19)22(23(30)37-10-14-1-5-16(6-2-14)26(32)33)18(40-20)12-36-21(29)13-39-24(31)38-11-15-3-7-17(8-4-15)27(34)35/h1-8,20H,9-13H2/t20-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 573.49 g/mol, XLogP of 2.96, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154413451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).