tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate

C19H25F2NO3 — CID 169313317

IUPACtert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate
SMILESCC(=O)c1cccc(C(F)(F)CCC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H25F2NO3/c1-13(23)15-6-5-7-16(10-15)19(20,21)9-8-14-11-22(12-14)17(24)25-18(2,3)4/h5-7,10,14H,8-9,11-12H2,1-4H3
InChIKeyUMFBMGQSBKBULE-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate

tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate (PubChem CID 169313317) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate
PubChem CID169313317
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Nametert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate
SMILESCC(=O)c1cccc(C(F)(F)CCC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H25F2NO3/c1-13(23)15-6-5-7-16(10-15)19(20,21)9-8-14-11-22(12-14)17(24)25-18(2,3)4/h5-7,10,14H,8-9,11-12H2,1-4H3
InChIKeyUMFBMGQSBKBULE-UHFFFAOYSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
CID 169313694
tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 146380757
tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate
CID 68525453
tert-butyl (3R,5S)-3-amino-5-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 99943714
tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59556090
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 135123401
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate
CID 95318306
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate (CID 169313317) is tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate is CC(=O)c1cccc(C(F)(F)CCC2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate?
The InChIKey is UMFBMGQSBKBULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-13(23)15-6-5-7-16(10-15)19(20,21)9-8-14-11-22(12-14)17(24)25-18(2,3)4/h5-7,10,14H,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate?
tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate is sourced from PubChem (CID 169313317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).