tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

C20H28FN3O4 — CID 175141804

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)Nc1nc2ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc2o1
InChIInChI=1S/C20H28FN3O4/c1-19(2,3)24-17-23-15-8-7-14(9-16(15)27-17)26-12-13(10-21)11-22-18(25)28-20(4,5)6/h7-10H,11-12H2,1-6H3,(H,22,25)(H,23,24)
InChIKeyPICVYNYLBBRCCK-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.80
Rot. Bonds6

About tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 175141804) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID175141804
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)Nc1nc2ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc2o1
InChIInChI=1S/C20H28FN3O4/c1-19(2,3)24-17-23-15-8-7-14(9-16(15)27-17)26-12-13(10-21)11-22-18(25)28-20(4,5)6/h7-10H,11-12H2,1-6H3,(H,22,25)(H,23,24)
InChIKeyPICVYNYLBBRCCK-UHFFFAOYSA-N
XLogP4.80
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 175141804) is tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)Nc1nc2ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc2o1.
What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is PICVYNYLBBRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-19(2,3)24-17-23-15-8-7-14(9-16(15)27-17)26-12-13(10-21)11-22-18(25)28-20(4,5)6/h7-10H,11-12H2,1-6H3,(H,22,25)(H,23,24).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 393.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 175141804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).