tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate

C20H25F4NO5 — CID 78043582

IUPACtert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate
SMILESCOC(C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H25F4NO5/c1-18(2,3)30-17(27)25-11-10-15(14(21)12-25)29-16(26)19(28-4,20(22,23)24)13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3
InChIKeyKFDZKKDCLWHKQR-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate

tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate (PubChem CID 78043582) has the molecular formula C20H25F4NO5 and a molecular weight of 435.41 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate
PubChem CID78043582
Molecular FormulaC20H25F4NO5
Molecular Weight435.41 g/mol
Exact Mass435.17
IUPAC Nametert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate
SMILESCOC(C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H25F4NO5/c1-18(2,3)30-17(27)25-11-10-15(14(21)12-25)29-16(26)19(28-4,20(22,23)24)13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3
InChIKeyKFDZKKDCLWHKQR-UHFFFAOYSA-N
XLogP3.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate (CID 78043582) is tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate is COC(C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate?
The InChIKey is KFDZKKDCLWHKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4NO5/c1-18(2,3)30-17(27)25-11-10-15(14(21)12-25)29-16(26)19(28-4,20(22,23)24)13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate?
tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate has a molecular weight of 435.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 78043582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).