tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate

C17H21BrF2N2O4 — CID 170764345

IUPACtert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)NCc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C17H21BrF2N2O4/c1-17(2,3)26-16(24)22-4-5-25-9-13(22)15(23)21-8-10-6-11(19)14(18)12(20)7-10/h6-7,13H,4-5,8-9H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyWECOQAREPBJMTK-CYBMUJFWSA-N
MW435.27 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate (PubChem CID 170764345) has the molecular formula C17H21BrF2N2O4 and a molecular weight of 435.27 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate
PubChem CID170764345
Molecular FormulaC17H21BrF2N2O4
Molecular Weight435.27 g/mol
Exact Mass434.07
IUPAC Nametert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)NCc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C17H21BrF2N2O4/c1-17(2,3)26-16(24)22-4-5-25-9-13(22)15(23)21-8-10-6-11(19)14(18)12(20)7-10/h6-7,13H,4-5,8-9H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyWECOQAREPBJMTK-CYBMUJFWSA-N
XLogP2.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate (CID 170764345) is tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)NCc1cc(F)c(Br)c(F)c1.
What is the InChIKey of tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate?
The InChIKey is WECOQAREPBJMTK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21BrF2N2O4/c1-17(2,3)26-16(24)22-4-5-25-9-13(22)15(23)21-8-10-6-11(19)14(18)12(20)7-10/h6-7,13H,4-5,8-9H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate has a molecular weight of 435.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 170764345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).