tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate

C19H26N2O6 — CID 68569521

IUPACtert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC(=O)OC(CCCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(23)13-20-11-16(26-17(22)12-20)6-4-5-14-7-9-15(10-8-14)21(24)25/h7-10,16H,4-6,11-13H2,1-3H3
InChIKeyVACGUNRWTKPHGE-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.49
Rot. Bonds7

About tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate

tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate (PubChem CID 68569521) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate
PubChem CID68569521
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nametert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC(=O)OC(CCCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(23)13-20-11-16(26-17(22)12-20)6-4-5-14-7-9-15(10-8-14)21(24)25/h7-10,16H,4-6,11-13H2,1-3H3
InChIKeyVACGUNRWTKPHGE-UHFFFAOYSA-N
XLogP2.49
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate (CID 68569521) is tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate is CC(C)(C)OC(=O)CN1CC(=O)OC(CCCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate?
The InChIKey is VACGUNRWTKPHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-19(2,3)27-18(23)13-20-11-16(26-17(22)12-20)6-4-5-14-7-9-15(10-8-14)21(24)25/h7-10,16H,4-6,11-13H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate?
tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate has a molecular weight of 378.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-(4-nitrophenyl)propyl]-6-oxomorpholin-4-yl]acetate is sourced from PubChem (CID 68569521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).