(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one

C19H28N2O4 — CID 101268007

IUPAC(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(C[C@H](CO)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)16-6-9-18(23)20(11-10-16)12-15(13-22)14-4-7-17(8-5-14)21(24)25/h4-5,7-8,15-16,22H,6,9-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyACEOCRGIYMDOLD-HZPDHXFCSA-N
MW348.44 g/mol
LogP3.35
Rot. Bonds5

About (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one

(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one (PubChem CID 101268007) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one
PubChem CID101268007
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(C[C@H](CO)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)16-6-9-18(23)20(11-10-16)12-15(13-22)14-4-7-17(8-5-14)21(24)25/h4-5,7-8,15-16,22H,6,9-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyACEOCRGIYMDOLD-HZPDHXFCSA-N
XLogP3.35
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.35
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 (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one?
The IUPAC name of (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one (CID 101268007) is (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one.
What is the SMILES notation for (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one?
The canonical SMILES for (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one is CC(C)(C)[C@@H]1CCC(=O)N(C[C@H](CO)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one?
The InChIKey is ACEOCRGIYMDOLD-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,3)16-6-9-18(23)20(11-10-16)12-15(13-22)14-4-7-17(8-5-14)21(24)25/h4-5,7-8,15-16,22H,6,9-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one?
(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one has a molecular weight of 348.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one is sourced from PubChem (CID 101268007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).