tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate

C31H43FN2O5 — CID 146669914

IUPACtert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(C23CC4CC(C2)C(C(=O)NC2CCOCC2)C(C4)C3)cc1
InChIInChI=1S/C31H43FN2O5/c1-30(2,3)39-29(36)33-18-21(17-32)19-38-26-6-4-24(5-7-26)31-14-20-12-22(15-31)27(23(13-20)16-31)28(35)34-25-8-10-37-11-9-25/h4-7,17,20,22-23,25,27H,8-16,18-19H2,1-3H3,(H,33,36)(H,34,35)/b21-17+
InChIKeyKBXYNKAJOVVDDG-HEHNFIMWSA-N
MW542.69 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate (PubChem CID 146669914) has the molecular formula C31H43FN2O5 and a molecular weight of 542.69 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate
PubChem CID146669914
Molecular FormulaC31H43FN2O5
Molecular Weight542.69 g/mol
Exact Mass542.32
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(C23CC4CC(C2)C(C(=O)NC2CCOCC2)C(C4)C3)cc1
InChIInChI=1S/C31H43FN2O5/c1-30(2,3)39-29(36)33-18-21(17-32)19-38-26-6-4-24(5-7-26)31-14-20-12-22(15-31)27(23(13-20)16-31)28(35)34-25-8-10-37-11-9-25/h4-7,17,20,22-23,25,27H,8-16,18-19H2,1-3H3,(H,33,36)(H,34,35)/b21-17+
InChIKeyKBXYNKAJOVVDDG-HEHNFIMWSA-N
XLogP5.43
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate (CID 146669914) is tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(C23CC4CC(C2)C(C(=O)NC2CCOCC2)C(C4)C3)cc1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate?
The InChIKey is KBXYNKAJOVVDDG-HEHNFIMWSA-N. The full InChI is InChI=1S/C31H43FN2O5/c1-30(2,3)39-29(36)33-18-21(17-32)19-38-26-6-4-24(5-7-26)31-14-20-12-22(15-31)27(23(13-20)16-31)28(35)34-25-8-10-37-11-9-25/h4-7,17,20,22-23,25,27H,8-16,18-19H2,1-3H3,(H,33,36)(H,34,35)/b21-17+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate has a molecular weight of 542.69 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 146669914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).