tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate

C32H37NO5 — CID 141404348

IUPACtert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate
SMILESCc1cc(OCOC2C3=CC2=C(c2ccccc2)C=C3)ccc1C1CN(CCC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C32H37NO5/c1-22-18-25(36-21-37-31-24-10-12-27(28(31)19-24)23-8-6-5-7-9-23)11-13-26(22)29-20-33(16-17-35-29)15-14-30(34)38-32(2,3)4/h5-13,18-19,29,31H,14-17,20-21H2,1-4H3
InChIKeyRGNFRRNEOLOYQR-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.79
Rot. Bonds9

About tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate

tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate (PubChem CID 141404348) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate
PubChem CID141404348
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Nametert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate
SMILESCc1cc(OCOC2C3=CC2=C(c2ccccc2)C=C3)ccc1C1CN(CCC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C32H37NO5/c1-22-18-25(36-21-37-31-24-10-12-27(28(31)19-24)23-8-6-5-7-9-23)11-13-26(22)29-20-33(16-17-35-29)15-14-30(34)38-32(2,3)4/h5-13,18-19,29,31H,14-17,20-21H2,1-4H3
InChIKeyRGNFRRNEOLOYQR-UHFFFAOYSA-N
XLogP5.79
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate (CID 141404348) is tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate is Cc1cc(OCOC2C3=CC2=C(c2ccccc2)C=C3)ccc1C1CN(CCC(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate?
The InChIKey is RGNFRRNEOLOYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5/c1-22-18-25(36-21-37-31-24-10-12-27(28(31)19-24)23-8-6-5-7-9-23)11-13-26(22)29-20-33(16-17-35-29)15-14-30(34)38-32(2,3)4/h5-13,18-19,29,31H,14-17,20-21H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate?
tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate has a molecular weight of 515.65 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate is sourced from PubChem (CID 141404348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).