tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate

C21H23FN2O4 — CID 139560064

IUPACtert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate
SMILESCc1noc2c(-c3cccc(CN(F)C(=O)OC(C)(C)C)c3)cc(CO)cc12
InChIInChI=1S/C21H23FN2O4/c1-13-17-9-15(12-25)10-18(19(17)28-23-13)16-7-5-6-14(8-16)11-24(22)20(26)27-21(2,3)4/h5-10,25H,11-12H2,1-4H3
InChIKeyQTTGJGNZHOCVMN-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate

tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate (PubChem CID 139560064) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate
PubChem CID139560064
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Nametert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate
SMILESCc1noc2c(-c3cccc(CN(F)C(=O)OC(C)(C)C)c3)cc(CO)cc12
InChIInChI=1S/C21H23FN2O4/c1-13-17-9-15(12-25)10-18(19(17)28-23-13)16-7-5-6-14(8-16)11-24(22)20(26)27-21(2,3)4/h5-10,25H,11-12H2,1-4H3
InChIKeyQTTGJGNZHOCVMN-UHFFFAOYSA-N
XLogP4.92
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate (CID 139560064) is tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate is Cc1noc2c(-c3cccc(CN(F)C(=O)OC(C)(C)C)c3)cc(CO)cc12.
What is the InChIKey of tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate?
The InChIKey is QTTGJGNZHOCVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-13-17-9-15(12-25)10-18(19(17)28-23-13)16-7-5-6-14(8-16)11-24(22)20(26)27-21(2,3)4/h5-10,25H,11-12H2,1-4H3.
What are the key properties of tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate?
tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate has a molecular weight of 386.42 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-fluoro-N-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 139560064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).