(3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one

C13H14N2O4 — CID 12060614

IUPAC(3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
SMILESO=C1[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C[C@@H]2CCN12
InChIInChI=1S/C13H14N2O4/c16-12(8-1-3-9(4-2-8)15(18)19)11-7-10-5-6-14(10)13(11)17/h1-4,10-12,16H,5-7H2/t10-,11-,12-/m0/s1
InChIKeyCSGJDMWHVFSXTE-SRVKXCTJSA-N
MW262.27 g/mol
LogP1.25
Rot. Bonds3

About (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one

(3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one (PubChem CID 12060614) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
PubChem CID12060614
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
SMILESO=C1[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C[C@@H]2CCN12
InChIInChI=1S/C13H14N2O4/c16-12(8-1-3-9(4-2-8)15(18)19)11-7-10-5-6-14(10)13(11)17/h1-4,10-12,16H,5-7H2/t10-,11-,12-/m0/s1
InChIKeyCSGJDMWHVFSXTE-SRVKXCTJSA-N
XLogP1.25
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one (CID 12060614) is (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one is O=C1[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C[C@@H]2CCN12.
What is the InChIKey of (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one?
The InChIKey is CSGJDMWHVFSXTE-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12(8-1-3-9(4-2-8)15(18)19)11-7-10-5-6-14(10)13(11)17/h1-4,10-12,16H,5-7H2/t10-,11-,12-/m0/s1.
What are the key properties of (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one?
(3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one has a molecular weight of 262.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 12060614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).