tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate

C17H24FNO3 — CID 118225348

IUPACtert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate
SMILESCc1ccc(C2(NC(=O)OC(C)(C)C)CCOCC2)cc1F
InChIInChI=1S/C17H24FNO3/c1-12-5-6-13(11-14(12)18)17(7-9-21-10-8-17)19-15(20)22-16(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,19,20)
InChIKeyNSQDOUZUNSLOLJ-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate

tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate (PubChem CID 118225348) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate
PubChem CID118225348
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate
SMILESCc1ccc(C2(NC(=O)OC(C)(C)C)CCOCC2)cc1F
InChIInChI=1S/C17H24FNO3/c1-12-5-6-13(11-14(12)18)17(7-9-21-10-8-17)19-15(20)22-16(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,19,20)
InChIKeyNSQDOUZUNSLOLJ-UHFFFAOYSA-N
XLogP3.66
TPSA47.56 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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate (CID 118225348) is tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate is Cc1ccc(C2(NC(=O)OC(C)(C)C)CCOCC2)cc1F.
What is the InChIKey of tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate?
The InChIKey is NSQDOUZUNSLOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-12-5-6-13(11-14(12)18)17(7-9-21-10-8-17)19-15(20)22-16(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate?
tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate has a molecular weight of 309.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-fluoro-4-methylphenyl)oxan-4-yl]carbamate is sourced from PubChem (CID 118225348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).