[(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid

C22H25FN2O4 — CID 146454214

IUPAC[(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)COc1ccc2nc(C34CC5CC(CC(C5)C3)C4)oc2c1
InChIInChI=1S/C22H25FN2O4/c23-10-16(11-24-21(26)27)12-28-17-1-2-18-19(6-17)29-20(25-18)22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,10,13-15,24H,3-5,7-9,11-12H2,(H,26,27)/b16-10+
InChIKeyHPMNWXSAJGGKBI-MHWRWJLKSA-N
MW400.45 g/mol
LogP4.80
Rot. Bonds6

About [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid

[(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 146454214) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID146454214
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name[(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)COc1ccc2nc(C34CC5CC(CC(C5)C3)C4)oc2c1
InChIInChI=1S/C22H25FN2O4/c23-10-16(11-24-21(26)27)12-28-17-1-2-18-19(6-17)29-20(25-18)22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,10,13-15,24H,3-5,7-9,11-12H2,(H,26,27)/b16-10+
InChIKeyHPMNWXSAJGGKBI-MHWRWJLKSA-N
XLogP4.80
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid (CID 146454214) is [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid is O=C(O)NC/C(=C\F)COc1ccc2nc(C34CC5CC(CC(C5)C3)C4)oc2c1.
What is the InChIKey of [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is HPMNWXSAJGGKBI-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H25FN2O4/c23-10-16(11-24-21(26)27)12-28-17-1-2-18-19(6-17)29-20(25-18)22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,10,13-15,24H,3-5,7-9,11-12H2,(H,26,27)/b16-10+.
What are the key properties of [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
[(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 400.45 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 146454214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).