(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H18N2O7 — CID 14394982

IUPAC(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)CC12C
InChIInChI=1S/C17H18N2O7/c1-9(20)13-15(22)18-14(12(21)7-17(13,18)2)16(23)26-8-10-3-5-11(6-4-10)19(24)25/h3-6,9,13-14,20H,7-8H2,1-2H3
InChIKeyUNHMCPQTOJNXJQ-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.58
Rot. Bonds5

About (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14394982) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID14394982
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)CC12C
InChIInChI=1S/C17H18N2O7/c1-9(20)13-15(22)18-14(12(21)7-17(13,18)2)16(23)26-8-10-3-5-11(6-4-10)19(24)25/h3-6,9,13-14,20H,7-8H2,1-2H3
InChIKeyUNHMCPQTOJNXJQ-UHFFFAOYSA-N
XLogP0.58
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.58
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

3-O-methyl 1-O,2-O-bis[(4-nitrophenyl)methyl] 4-oxopyrazolidine-1,2,3-tricarboxylate
CID 139760212
(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)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 122231594
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl (6S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-(propanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798034
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 21314184

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14394982) is (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)CC12C.
What is the InChIKey of (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is UNHMCPQTOJNXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-9(20)13-15(22)18-14(12(21)7-17(13,18)2)16(23)26-8-10-3-5-11(6-4-10)19(24)25/h3-6,9,13-14,20H,7-8H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 362.34 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14394982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).