tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate

C27H34FNO6 — CID 68692767

IUPACtert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate
SMILESCCOC(=O)CO[C@@H](c1cccc(F)c1-c1cccc(C)c1)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C27H34FNO6/c1-6-32-23(30)17-34-25(22-16-29(13-14-33-22)26(31)35-27(3,4)5)20-11-8-12-21(28)24(20)19-10-7-9-18(2)15-19/h7-12,15,22,25H,6,13-14,16-17H2,1-5H3/t22?,25-/m0/s1
InChIKeyHZQIRXBHRGIOQR-TUXUZCGSSA-N
MW487.57 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate (PubChem CID 68692767) has the molecular formula C27H34FNO6 and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate
PubChem CID68692767
Molecular FormulaC27H34FNO6
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Nametert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate
SMILESCCOC(=O)CO[C@@H](c1cccc(F)c1-c1cccc(C)c1)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C27H34FNO6/c1-6-32-23(30)17-34-25(22-16-29(13-14-33-22)26(31)35-27(3,4)5)20-11-8-12-21(28)24(20)19-10-7-9-18(2)15-19/h7-12,15,22,25H,6,13-14,16-17H2,1-5H3/t22?,25-/m0/s1
InChIKeyHZQIRXBHRGIOQR-TUXUZCGSSA-N
XLogP5.06
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate (CID 68692767) is tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate is CCOC(=O)CO[C@@H](c1cccc(F)c1-c1cccc(C)c1)C1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate?
The InChIKey is HZQIRXBHRGIOQR-TUXUZCGSSA-N. The full InChI is InChI=1S/C27H34FNO6/c1-6-32-23(30)17-34-25(22-16-29(13-14-33-22)26(31)35-27(3,4)5)20-11-8-12-21(28)24(20)19-10-7-9-18(2)15-19/h7-12,15,22,25H,6,13-14,16-17H2,1-5H3/t22?,25-/m0/s1.
What are the key properties of tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 487.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(S)-(2-ethoxy-2-oxoethoxy)-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 68692767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).