tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H23N3O6S — CID 70615880

IUPACtert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)Cc3ccc([N+](=O)[O-])cc3)[C@H]2SC1
InChIInChI=1S/C21H23N3O6S/c1-5-13-11-31-19-16(18(26)23(19)17(13)20(27)30-21(2,3)4)22-15(25)10-12-6-8-14(9-7-12)24(28)29/h5-9,16,19H,1,10-11H2,2-4H3,(H,22,25)/t16-,19-/m1/s1
InChIKeyCSZFOLYXNHPLQP-VQIMIIECSA-N
MW445.50 g/mol
LogP2.32
Rot. Bonds6

About tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70615880) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70615880
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Nametert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)Cc3ccc([N+](=O)[O-])cc3)[C@H]2SC1
InChIInChI=1S/C21H23N3O6S/c1-5-13-11-31-19-16(18(26)23(19)17(13)20(27)30-21(2,3)4)22-15(25)10-12-6-8-14(9-7-12)24(28)29/h5-9,16,19H,1,10-11H2,2-4H3,(H,22,25)/t16-,19-/m1/s1
InChIKeyCSZFOLYXNHPLQP-VQIMIIECSA-N
XLogP2.32
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.32
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

(6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616245
O-[(4-nitrophenyl)methyl] (6R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131716168
tert-butyl (6R,7R)-3-[(1R)-1-hydroxy-2,2-dimethylbut-3-enyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10917711
(6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131710303
(4-methoxyphenyl)methyl (6R,7R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14660103
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019
(4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54548276
tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154417434
(4-nitrophenyl)methyl (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710421
(4-nitrophenyl)methyl (6R)-7-(butanoylamino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70615880) is tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)Cc3ccc([N+](=O)[O-])cc3)[C@H]2SC1.
What is the InChIKey of tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CSZFOLYXNHPLQP-VQIMIIECSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-5-13-11-31-19-16(18(26)23(19)17(13)20(27)30-21(2,3)4)22-15(25)10-12-6-8-14(9-7-12)24(28)29/h5-9,16,19H,1,10-11H2,2-4H3,(H,22,25)/t16-,19-/m1/s1.
What are the key properties of tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70615880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).