1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid

C17H17F2NO5 — CID 90931188

IUPAC1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(C3=CC4(CCOC4)ON3)ccc2OC(F)F)CC1
InChIInChI=1S/C17H17F2NO5/c18-15(19)24-13-2-1-10(7-11(13)17(3-4-17)14(21)22)12-8-16(25-20-12)5-6-23-9-16/h1-2,7-8,15,20H,3-6,9H2,(H,21,22)
InChIKeyKMVZAFLJUJVVMI-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.44
Rot. Bonds5

About 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid

1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90931188) has the molecular formula C17H17F2NO5 and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID90931188
Molecular FormulaC17H17F2NO5
Molecular Weight353.32 g/mol
Exact Mass353.11
IUPAC Name1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(C3=CC4(CCOC4)ON3)ccc2OC(F)F)CC1
InChIInChI=1S/C17H17F2NO5/c18-15(19)24-13-2-1-10(7-11(13)17(3-4-17)14(21)22)12-8-16(25-20-12)5-6-23-9-16/h1-2,7-8,15,20H,3-6,9H2,(H,21,22)
InChIKeyKMVZAFLJUJVVMI-UHFFFAOYSA-N
XLogP2.44
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid (CID 90931188) is 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cc(C3=CC4(CCOC4)ON3)ccc2OC(F)F)CC1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KMVZAFLJUJVVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5/c18-15(19)24-13-2-1-10(7-11(13)17(3-4-17)14(21)22)12-8-16(25-20-12)5-6-23-9-16/h1-2,7-8,15,20H,3-6,9H2,(H,21,22).
What are the key properties of 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 353.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90931188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).