4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid

C17H14N2O7S — CID 70570679

IUPAC4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid
SMILESO=C(O)CC=CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1
InChIInChI=1S/C17H14N2O7S/c20-13-8-14-18(13)16(12(27-14)2-1-3-15(21)22)17(23)26-9-10-4-6-11(7-5-10)19(24)25/h1-2,4-7,14H,3,8-9H2,(H,21,22)/t14-/m1/s1
InChIKeyHBCFZASKZBUJEN-CQSZACIVSA-N
MW390.37 g/mol
LogP2.19
Rot. Bonds7

About 4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid

4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid (PubChem CID 70570679) has the molecular formula C17H14N2O7S and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid.

Molecular Properties

Compound Name4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid
PubChem CID70570679
Molecular FormulaC17H14N2O7S
Molecular Weight390.37 g/mol
Exact Mass390.05
IUPAC Name4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid
SMILESO=C(O)CC=CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1
InChIInChI=1S/C17H14N2O7S/c20-13-8-14-18(13)16(12(27-14)2-1-3-15(21)22)17(23)26-9-10-4-6-11(7-5-10)19(24)25/h1-2,4-7,14H,3,8-9H2,(H,21,22)/t14-/m1/s1
InChIKeyHBCFZASKZBUJEN-CQSZACIVSA-N
XLogP2.19
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433217
(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-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154413451
(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 (5R)-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70532252
(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 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 (5S)-3-(oxan-2-yloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70595734
(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-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526341
(4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154413454

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid?
The IUPAC name of 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) is 4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid.
What is the SMILES notation for 4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid?
The canonical SMILES for 4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid is O=C(O)CC=CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1.
What is the InChIKey of 4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid?
The InChIKey is HBCFZASKZBUJEN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14N2O7S/c20-13-8-14-18(13)16(12(27-14)2-1-3-15(21)22)17(23)26-9-10-4-6-11(7-5-10)19(24)25/h1-2,4-7,14H,3,8-9H2,(H,21,22)/t14-/m1/s1.
What are the key properties of 4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid?
4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid has a molecular weight of 390.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid is sourced from PubChem (CID 70570679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).