tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid

C17H21F2NO3 — CID 66810273

IUPACtert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid
SMILESC=C1COC(c2cc(F)ccc2F)C(N(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C17H21F2NO3/c1-10-7-14(20(16(21)22)17(2,3)4)15(23-9-10)12-8-11(18)5-6-13(12)19/h5-6,8,14-15H,1,7,9H2,2-4H3,(H,21,22)
InChIKeyCZOHBDQRTVQZIG-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid

tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid (PubChem CID 66810273) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid
PubChem CID66810273
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Nametert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid
SMILESC=C1COC(c2cc(F)ccc2F)C(N(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C17H21F2NO3/c1-10-7-14(20(16(21)22)17(2,3)4)15(23-9-10)12-8-11(18)5-6-13(12)19/h5-6,8,14-15H,1,7,9H2,2-4H3,(H,21,22)
InChIKeyCZOHBDQRTVQZIG-UHFFFAOYSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid (CID 66810273) is tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid is C=C1COC(c2cc(F)ccc2F)C(N(C(=O)O)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid?
The InChIKey is CZOHBDQRTVQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-10-7-14(20(16(21)22)17(2,3)4)15(23-9-10)12-8-11(18)5-6-13(12)19/h5-6,8,14-15H,1,7,9H2,2-4H3,(H,21,22).
What are the key properties of tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid?
tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid has a molecular weight of 325.36 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid is sourced from PubChem (CID 66810273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).