methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate

C18H19F3N2O5 — CID 66735065

IUPACmethyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@H]1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O5/c1-26-17(25)23-7-6-12(15-10-16(24)22-28-15)9-13(23)8-11-2-4-14(5-3-11)27-18(19,20)21/h2-5,10,12-13H,6-9H2,1H3,(H,22,24)/t12-,13+/m0/s1
InChIKeyRIFQOUBJIQVMPP-QWHCGFSZSA-N
MW400.35 g/mol
LogP3.42
Rot. Bonds4

About methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate

methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 66735065) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate
PubChem CID66735065
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Namemethyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@H]1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O5/c1-26-17(25)23-7-6-12(15-10-16(24)22-28-15)9-13(23)8-11-2-4-14(5-3-11)27-18(19,20)21/h2-5,10,12-13H,6-9H2,1H3,(H,22,24)/t12-,13+/m0/s1
InChIKeyRIFQOUBJIQVMPP-QWHCGFSZSA-N
XLogP3.42
TPSA84.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate (CID 66735065) is methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate is COC(=O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@H]1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is RIFQOUBJIQVMPP-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19F3N2O5/c1-26-17(25)23-7-6-12(15-10-16(24)22-28-15)9-13(23)8-11-2-4-14(5-3-11)27-18(19,20)21/h2-5,10,12-13H,6-9H2,1H3,(H,22,24)/t12-,13+/m0/s1.
What are the key properties of methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate?
methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 400.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66735065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).