methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate

C17H20BrF2NO5 — CID 91624722

IUPACmethyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1C(=O)CCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C17H20BrF2NO5/c1-24-12-8-13(16(23)25-2)21(9-12)15(22)6-3-10-7-11(18)4-5-14(10)26-17(19)20/h4-5,7,12-13,17H,3,6,8-9H2,1-2H3
InChIKeyADGUZFXRDCFUNX-UHFFFAOYSA-N
MW436.25 g/mol
LogP2.77
Rot. Bonds7

About methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate

methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 91624722) has the molecular formula C17H20BrF2NO5 and a molecular weight of 436.25 g/mol. Its IUPAC name is methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID91624722
Molecular FormulaC17H20BrF2NO5
Molecular Weight436.25 g/mol
Exact Mass435.05
IUPAC Namemethyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1C(=O)CCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C17H20BrF2NO5/c1-24-12-8-13(16(23)25-2)21(9-12)15(22)6-3-10-7-11(18)4-5-14(10)26-17(19)20/h4-5,7,12-13,17H,3,6,8-9H2,1-2H3
InChIKeyADGUZFXRDCFUNX-UHFFFAOYSA-N
XLogP2.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate (CID 91624722) is methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate is COC(=O)C1CC(OC)CN1C(=O)CCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is ADGUZFXRDCFUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF2NO5/c1-24-12-8-13(16(23)25-2)21(9-12)15(22)6-3-10-7-11(18)4-5-14(10)26-17(19)20/h4-5,7,12-13,17H,3,6,8-9H2,1-2H3.
What are the key properties of methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate?
methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 436.25 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 91624722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).