2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C14H21F2NO4 — CID 103206126

IUPAC2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)CCOCC(F)F
InChIInChI=1S/C14H21F2NO4/c15-12(16)8-21-4-3-13(18)17-10-1-2-11(17)6-9(5-10)7-14(19)20/h9-12H,1-8H2,(H,19,20)
InChIKeyCQBHXUZTQQEWBS-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.90
Rot. Bonds7

About 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 103206126) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID103206126
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Name2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)CCOCC(F)F
InChIInChI=1S/C14H21F2NO4/c15-12(16)8-21-4-3-13(18)17-10-1-2-11(17)6-9(5-10)7-14(19)20/h9-12H,1-8H2,(H,19,20)
InChIKeyCQBHXUZTQQEWBS-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 103206126) is 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)CCOCC(F)F.
What is the InChIKey of 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is CQBHXUZTQQEWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO4/c15-12(16)8-21-4-3-13(18)17-10-1-2-11(17)6-9(5-10)7-14(19)20/h9-12H,1-8H2,(H,19,20).
What are the key properties of 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 305.32 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 103206126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).