tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid

C23H31F3N2O5 — CID 69095599

IUPACtert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C(=O)C(c2ccc(OC(F)(F)F)cc2)C2(O)CCC2)CC1
InChIInChI=1S/C23H31F3N2O5/c1-21(2,3)28(20(30)31)16-9-13-27(14-10-16)19(29)18(22(32)11-4-12-22)15-5-7-17(8-6-15)33-23(24,25)26/h5-8,16,18,32H,4,9-14H2,1-3H3,(H,30,31)
InChIKeyQJULTHRLPXEVAB-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.35
Rot. Bonds5

About tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid (PubChem CID 69095599) has the molecular formula C23H31F3N2O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid
PubChem CID69095599
Molecular FormulaC23H31F3N2O5
Molecular Weight472.50 g/mol
Exact Mass472.22
IUPAC Nametert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C(=O)C(c2ccc(OC(F)(F)F)cc2)C2(O)CCC2)CC1
InChIInChI=1S/C23H31F3N2O5/c1-21(2,3)28(20(30)31)16-9-13-27(14-10-16)19(29)18(22(32)11-4-12-22)15-5-7-17(8-6-15)33-23(24,25)26/h5-8,16,18,32H,4,9-14H2,1-3H3,(H,30,31)
InChIKeyQJULTHRLPXEVAB-UHFFFAOYSA-N
XLogP4.35
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid (CID 69095599) is tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(C(=O)C(c2ccc(OC(F)(F)F)cc2)C2(O)CCC2)CC1.
What is the InChIKey of tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid?
The InChIKey is QJULTHRLPXEVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O5/c1-21(2,3)28(20(30)31)16-9-13-27(14-10-16)19(29)18(22(32)11-4-12-22)15-5-7-17(8-6-15)33-23(24,25)26/h5-8,16,18,32H,4,9-14H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid has a molecular weight of 472.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 69095599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).