tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate

C19H27N3O6 — CID 171613191

IUPACtert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@](C)(NC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H27N3O6/c1-18(2,3)28-17(24)21-12-6-5-11-19(4,13-21)20-16(23)27-15-9-7-14(8-10-15)22(25)26/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)/t19-/m1/s1
InChIKeyWESJBRKXXLMUKB-LJQANCHMSA-N
MW393.44 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate

tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate (PubChem CID 171613191) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate
PubChem CID171613191
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Nametert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@](C)(NC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H27N3O6/c1-18(2,3)28-17(24)21-12-6-5-11-19(4,13-21)20-16(23)27-15-9-7-14(8-10-15)22(25)26/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)/t19-/m1/s1
InChIKeyWESJBRKXXLMUKB-LJQANCHMSA-N
XLogP3.86
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate (CID 171613191) is tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@](C)(NC(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate?
The InChIKey is WESJBRKXXLMUKB-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-18(2,3)28-17(24)21-12-6-5-11-19(4,13-21)20-16(23)27-15-9-7-14(8-10-15)22(25)26/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate?
tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate is sourced from PubChem (CID 171613191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).