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

C21H23FN2O4 — CID 138495469

IUPACtert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate
SMILESCc1nc2cc(CO)cc(-c3cccc(CNC(=O)OC(C)(C)C)c3F)c2o1
InChIInChI=1S/C21H23FN2O4/c1-12-24-17-9-13(11-25)8-16(19(17)27-12)15-7-5-6-14(18(15)22)10-23-20(26)28-21(2,3)4/h5-9,25H,10-11H2,1-4H3,(H,23,26)
InChIKeyYPCYOCCKAKIUDD-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.46
Rot. Bonds4

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

tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate (PubChem CID 138495469) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate
PubChem CID138495469
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Nametert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate
SMILESCc1nc2cc(CO)cc(-c3cccc(CNC(=O)OC(C)(C)C)c3F)c2o1
InChIInChI=1S/C21H23FN2O4/c1-12-24-17-9-13(11-25)8-16(19(17)27-12)15-7-5-6-14(18(15)22)10-23-20(26)28-21(2,3)4/h5-9,25H,10-11H2,1-4H3,(H,23,26)
InChIKeyYPCYOCCKAKIUDD-UHFFFAOYSA-N
XLogP4.46
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]carbamate
CID 163257034
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
tert-butyl N-(acridin-4-ylmethyl)carbamate
CID 154037573
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane
CID 153350458
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490347
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate
CID 138491236
tert-butyl N-[[2-(4-fluoro-1H-indol-2-yl)phenyl]methyl]carbamate
CID 146189334
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate (CID 138495469) is tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate is Cc1nc2cc(CO)cc(-c3cccc(CNC(=O)OC(C)(C)C)c3F)c2o1.
What is the InChIKey of tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate?
The InChIKey is YPCYOCCKAKIUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-12-24-17-9-13(11-25)8-16(19(17)27-12)15-7-5-6-14(18(15)22)10-23-20(26)28-21(2,3)4/h5-9,25H,10-11H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate has a molecular weight of 386.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-3-[5-(hydroxymethyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 138495469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).