(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H14N2O7 — CID 123713336

IUPAC(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=CCO)OC2CC(=O)N21
InChIInChI=1S/C15H14N2O7/c18-6-5-11-14(16-12(19)7-13(16)24-11)15(20)23-8-9-1-3-10(4-2-9)17(21)22/h1-5,13-14,18H,6-8H2/t13?,14-/m1/s1
InChIKeyJKDJFJKHUGAVTJ-ARLHGKGLSA-N
MW334.28 g/mol
LogP0.47
Rot. Bonds5

About (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 123713336) has the molecular formula C15H14N2O7 and a molecular weight of 334.28 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID123713336
Molecular FormulaC15H14N2O7
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Name(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=CCO)OC2CC(=O)N21
InChIInChI=1S/C15H14N2O7/c18-6-5-11-14(16-12(19)7-13(16)24-11)15(20)23-8-9-1-3-10(4-2-9)17(21)22/h1-5,13-14,18H,6-8H2/t13?,14-/m1/s1
InChIKeyJKDJFJKHUGAVTJ-ARLHGKGLSA-N
XLogP0.47
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 50.47
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 (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 25201844
(4-nitrophenyl)methyl 7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 71440463
(4-nitrophenyl)methyl (2R,3S,5R)-3-(4-chlorophenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954233
azane;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24721216
3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 11762172
(4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954234
(4-nitrophenyl)methyl (2S,3R,5S)-3-(acetylsulfanylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629549
(4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70609264
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57295537
(4-nitrophenyl)methyl (2S,3R,5S)-3-methyl-4,4,7-trioxo-3-(thiocyanatomethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629525

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 123713336) is (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=CCO)OC2CC(=O)N21.
What is the InChIKey of (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JKDJFJKHUGAVTJ-ARLHGKGLSA-N. The full InChI is InChI=1S/C15H14N2O7/c18-6-5-11-14(16-12(19)7-13(16)24-11)15(20)23-8-9-1-3-10(4-2-9)17(21)22/h1-5,13-14,18H,6-8H2/t13?,14-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 334.28 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 123713336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).