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

C13H14N2O4 — CID 101194916

IUPAC(3R,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-TUAOUCFPSA-N
MW262.27 g/mol
LogP1.25
Rot. Bonds3

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

(3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one (PubChem CID 101194916) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
PubChem CID101194916
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(3R,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-TUAOUCFPSA-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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Related Compounds

(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11493232
6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 102295657
(R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate
CID 139081496
(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one
CID 101338374
trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one
CID 132545037
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159
bis(4-nitrophenyl)methanol
CID 12768612
(4R)-4-[(R)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
CID 121224381
(1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98231864

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one (CID 101194916) is (3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (3R,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 (3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one?
The InChIKey is CSGJDMWHVFSXTE-TUAOUCFPSA-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 (3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one?
(3R,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 (3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 101194916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).