(4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C21H24N6O7S — CID 175934041

IUPAC(4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cn(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CN3C(=O)CC3S2)nn1
InChIInChI=1S/C21H24N6O7S/c1-20(2,3)34-19(30)22-9-14-10-26(24-23-14)21(12-25-16(28)8-17(25)35-21)18(29)33-11-13-4-6-15(7-5-13)27(31)32/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,22,30)
InChIKeyMTBLKGMQRSTBST-UHFFFAOYSA-N
MW504.53 g/mol
LogP1.91
Rot. Bonds7

About (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

(4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 175934041) has the molecular formula C21H24N6O7S and a molecular weight of 504.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID175934041
Molecular FormulaC21H24N6O7S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name(4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cn(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CN3C(=O)CC3S2)nn1
InChIInChI=1S/C21H24N6O7S/c1-20(2,3)34-19(30)22-9-14-10-26(24-23-14)21(12-25-16(28)8-17(25)35-21)18(29)33-11-13-4-6-15(7-5-13)27(31)32/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,22,30)
InChIKeyMTBLKGMQRSTBST-UHFFFAOYSA-N
XLogP1.91
TPSA158.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 175934041) is (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)NCc1cn(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CN3C(=O)CC3S2)nn1.
What is the InChIKey of (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is MTBLKGMQRSTBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O7S/c1-20(2,3)34-19(30)22-9-14-10-26(24-23-14)21(12-25-16(28)8-17(25)35-21)18(29)33-11-13-4-6-15(7-5-13)27(31)32/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,22,30).
What are the key properties of (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
(4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 504.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 175934041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).