(4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H16N2O7 — CID 70433757

IUPAC(4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1C[C@H]2CC(=O)[C@](CCO)(C(=O)OCc3ccc([N+](=O)[O-])cc3)N12
InChIInChI=1S/C16H16N2O7/c19-6-5-16(13(20)7-12-8-14(21)17(12)16)15(22)25-9-10-1-3-11(4-2-10)18(23)24/h1-4,12,19H,5-9H2/t12-,16-/m1/s1
InChIKeyVMECGEFLYQXUHK-MLGOLLRUSA-N
MW348.31 g/mol
LogP0.33
Rot. Bonds6

About (4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70433757) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70433757
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name(4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1C[C@H]2CC(=O)[C@](CCO)(C(=O)OCc3ccc([N+](=O)[O-])cc3)N12
InChIInChI=1S/C16H16N2O7/c19-6-5-16(13(20)7-12-8-14(21)17(12)16)15(22)25-9-10-1-3-11(4-2-10)18(23)24/h1-4,12,19H,5-9H2/t12-,16-/m1/s1
InChIKeyVMECGEFLYQXUHK-MLGOLLRUSA-N
XLogP0.33
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 2-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70533103
(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88783269
(4-nitrophenyl)methyl (5R)-3-ethoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70410552
(4-nitrophenyl)methyl 7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 71440463
(4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102364019
(4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 72735096
(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123713336
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57295537
(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131715753
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
(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 (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70433757) is (4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C1C[C@H]2CC(=O)[C@](CCO)(C(=O)OCc3ccc([N+](=O)[O-])cc3)N12.
What is the InChIKey of (4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VMECGEFLYQXUHK-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H16N2O7/c19-6-5-16(13(20)7-12-8-14(21)17(12)16)15(22)25-9-10-1-3-11(4-2-10)18(23)24/h1-4,12,19H,5-9H2/t12-,16-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 348.31 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70433757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).