2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C13H18F3NO4 — CID 103206125

IUPAC2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)COCC(F)(F)F
InChIInChI=1S/C13H18F3NO4/c14-13(15,16)7-21-6-11(18)17-9-1-2-10(17)4-8(3-9)5-12(19)20/h8-10H,1-7H2,(H,19,20)
InChIKeyQCJPRPWITXCNPA-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.81
Rot. Bonds5

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

2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 103206125) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID103206125
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)COCC(F)(F)F
InChIInChI=1S/C13H18F3NO4/c14-13(15,16)7-21-6-11(18)17-9-1-2-10(17)4-8(3-9)5-12(19)20/h8-10H,1-7H2,(H,19,20)
InChIKeyQCJPRPWITXCNPA-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608109
1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 137444320
1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 137444403
2-[8-[3-(2,2-difluoroethoxy)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 103206126
2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79614997
2-[8-[2-(azetidin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608873
2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615508
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
2-[8-[2-(2-oxopyrrolidin-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79612484
2-[8-[3-(cyclopropylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608500
2-[8-[(2-methoxy-2-methylpropyl)carbamoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 104764125
2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-4-yl]acetic acid
CID 79609155

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 103206125) is 2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)COCC(F)(F)F.
What is the InChIKey of 2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is QCJPRPWITXCNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4/c14-13(15,16)7-21-6-11(18)17-9-1-2-10(17)4-8(3-9)5-12(19)20/h8-10H,1-7H2,(H,19,20).
What are the key properties of 2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 309.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 103206125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).