(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H15N5O5 — CID 131715753

IUPAC(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1cn(C2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@H]3C2)nn1
InChIInChI=1S/C17H15N5O5/c1-10-8-20(19-18-10)14-6-13-7-15(23)21(13)16(14)17(24)27-9-11-2-4-12(5-3-11)22(25)26/h2-5,8,13H,6-7,9H2,1H3/t13-/m1/s1
InChIKeyIFOXTCQNOLDPDN-CYBMUJFWSA-N
MW369.34 g/mol
LogP1.41
Rot. Bonds5

About (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131715753) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID131715753
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1cn(C2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@H]3C2)nn1
InChIInChI=1S/C17H15N5O5/c1-10-8-20(19-18-10)14-6-13-7-15(23)21(13)16(14)17(24)27-9-11-2-4-12(5-3-11)22(25)26/h2-5,8,13H,6-7,9H2,1H3/t13-/m1/s1
InChIKeyIFOXTCQNOLDPDN-CYBMUJFWSA-N
XLogP1.41
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526341
(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525034
(4-nitrophenyl)methyl 3-(2-carbamoyloxypropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525604
(4-nitrophenyl)methyl 3-(cyclohexylsulfanylmethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154130312
(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 (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 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70550064
1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl (5S)-4-hydroxy-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154507171
(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 (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 (5S)-3-(oxan-2-yloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70595734

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131715753) is (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1cn(C2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@H]3C2)nn1.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is IFOXTCQNOLDPDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-10-8-20(19-18-10)14-6-13-7-15(23)21(13)16(14)17(24)27-9-11-2-4-12(5-3-11)22(25)26/h2-5,8,13H,6-7,9H2,1H3/t13-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 369.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 131715753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).