2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid

C15H22F2N2O3 — CID 166291496

IUPAC2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid
SMILESCC(C)c1cc(CN2CCC(CC(=O)O)C(F)(F)CC2)no1
InChIInChI=1S/C15H22F2N2O3/c1-10(2)13-8-12(18-22-13)9-19-5-3-11(7-14(20)21)15(16,17)4-6-19/h8,10-11H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyREKBJBRPADVCIG-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.12
Rot. Bonds5

About 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid

2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid (PubChem CID 166291496) has the molecular formula C15H22F2N2O3 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid
PubChem CID166291496
Molecular FormulaC15H22F2N2O3
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid
SMILESCC(C)c1cc(CN2CCC(CC(=O)O)C(F)(F)CC2)no1
InChIInChI=1S/C15H22F2N2O3/c1-10(2)13-8-12(18-22-13)9-19-5-3-11(7-14(20)21)15(16,17)4-6-19/h8,10-11H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyREKBJBRPADVCIG-UHFFFAOYSA-N
XLogP3.12
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid with MolForge

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Related Compounds

2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid
CID 166278108
2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
CID 166278088
2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
CID 166288962
formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 171711998
2-[3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 167871394
[4-methyl-5-[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methanol
CID 91834200
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72890930
1,1,3-trimethyl-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]urea
CID 166603414
(4,4-difluoropiperidin-1-yl)-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanone
CID 166600818
2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79605835
3-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]phenol
CID 166615099
N-[(3S)-1-benzylpyrrolidin-3-yl]-N-methyl-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 124861348

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid (CID 166291496) is 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid is CC(C)c1cc(CN2CCC(CC(=O)O)C(F)(F)CC2)no1.
What is the InChIKey of 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid?
The InChIKey is REKBJBRPADVCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O3/c1-10(2)13-8-12(18-22-13)9-19-5-3-11(7-14(20)21)15(16,17)4-6-19/h8,10-11H,3-7,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid?
2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid has a molecular weight of 316.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 166291496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).