(4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H15N3O7 — CID 45356891

IUPAC(4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)ONc3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12
InChIInChI=1S/C15H15N3O7/c1-7(19)12-10-6-11(20)13(17(10)14(12)21)15(22)25-16-8-2-4-9(5-3-8)18(23)24/h2-5,7,10,12-13,16,19H,6H2,1H3/t7-,10-,12-,13?/m1/s1
InChIKeyCLJLZTWNLLMCFE-DPPNOMGMSA-N
MW349.30 g/mol
LogP0.01
Rot. Bonds5

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

(4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 45356891) has the molecular formula C15H15N3O7 and a molecular weight of 349.30 g/mol. Its IUPAC name is (4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID45356891
Molecular FormulaC15H15N3O7
Molecular Weight349.30 g/mol
Exact Mass349.09
IUPAC Name(4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)ONc3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12
InChIInChI=1S/C15H15N3O7/c1-7(19)12-10-6-11(20)13(17(10)14(12)21)15(22)25-16-8-2-4-9(5-3-8)18(23)24/h2-5,7,10,12-13,16,19H,6H2,1H3/t7-,10-,12-,13?/m1/s1
InChIKeyCLJLZTWNLLMCFE-DPPNOMGMSA-N
XLogP0.01
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 45356891) is (4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)ONc3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12.
What is the InChIKey of (4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CLJLZTWNLLMCFE-DPPNOMGMSA-N. The full InChI is InChI=1S/C15H15N3O7/c1-7(19)12-10-6-11(20)13(17(10)14(12)21)15(22)25-16-8-2-4-9(5-3-8)18(23)24/h2-5,7,10,12-13,16,19H,6H2,1H3/t7-,10-,12-,13?/m1/s1.
What are the key properties of (4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 349.30 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 45356891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).