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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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).