tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate

C22H26F3NO5 — CID 169189901

IUPACtert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)C2CN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C22H26F3NO5/c1-12-8-17(18(27)13-10-26(11-13)20(28)31-21(2,3)4)30-19(12)15-7-6-14(22(23,24)25)9-16(15)29-5/h6-9,13,18,27H,10-11H2,1-5H3
InChIKeyNDCPDTCICHEIFG-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate (PubChem CID 169189901) has the molecular formula C22H26F3NO5 and a molecular weight of 441.45 g/mol. Its IUPAC name is tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate
PubChem CID169189901
Molecular FormulaC22H26F3NO5
Molecular Weight441.45 g/mol
Exact Mass441.18
IUPAC Nametert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)C2CN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C22H26F3NO5/c1-12-8-17(18(27)13-10-26(11-13)20(28)31-21(2,3)4)30-19(12)15-7-6-14(22(23,24)25)9-16(15)29-5/h6-9,13,18,27H,10-11H2,1-5H3
InChIKeyNDCPDTCICHEIFG-UHFFFAOYSA-N
XLogP5.18
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate (CID 169189901) is tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1oc(C(O)C2CN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate?
The InChIKey is NDCPDTCICHEIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO5/c1-12-8-17(18(27)13-10-26(11-13)20(28)31-21(2,3)4)30-19(12)15-7-6-14(22(23,24)25)9-16(15)29-5/h6-9,13,18,27H,10-11H2,1-5H3.
What are the key properties of tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 169189901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).