tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate

C17H24FNO3 — CID 155694899

IUPACtert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H](O)c2ccccc2F)CC1(C)C
InChIInChI=1S/C17H24FNO3/c1-16(2,3)22-15(21)19-13(10-17(19,4)5)14(20)11-8-6-7-9-12(11)18/h6-9,13-14,20H,10H2,1-5H3/t13-,14+/m1/s1
InChIKeyHJNTXRGILMNACT-KGLIPLIRSA-N
MW309.38 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate

tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate (PubChem CID 155694899) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
PubChem CID155694899
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H](O)c2ccccc2F)CC1(C)C
InChIInChI=1S/C17H24FNO3/c1-16(2,3)22-15(21)19-13(10-17(19,4)5)14(20)11-8-6-7-9-12(11)18/h6-9,13-14,20H,10H2,1-5H3/t13-,14+/m1/s1
InChIKeyHJNTXRGILMNACT-KGLIPLIRSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 155134824
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine
CID 155694898
tert-butyl 3-[1-(2-fluorophenyl)ethylamino]azetidine-1-carboxylate
CID 63302812
tert-butyl (2R)-2-[(1S,2S)-2-(2-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134297889
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 10431656
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate (CID 155694899) is tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@@H](O)c2ccccc2F)CC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate?
The InChIKey is HJNTXRGILMNACT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-16(2,3)22-15(21)19-13(10-17(19,4)5)14(20)11-8-6-7-9-12(11)18/h6-9,13-14,20H,10H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate?
tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 155694899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).