ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

C18H24FNO5 — CID 22894697

IUPACethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCCOC(=O)OC[C@H]1CN(C(=O)OCC)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H24FNO5/c1-3-23-17(21)20-10-9-16(13-5-7-15(19)8-6-13)14(11-20)12-25-18(22)24-4-2/h5-8,14,16H,3-4,9-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyZWYOQHFILGOMGE-GDBMZVCRSA-N
MW353.39 g/mol
LogP3.56
Rot. Bonds5

About ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 22894697) has the molecular formula C18H24FNO5 and a molecular weight of 353.39 g/mol. Its IUPAC name is ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID22894697
Molecular FormulaC18H24FNO5
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Nameethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCCOC(=O)OC[C@H]1CN(C(=O)OCC)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H24FNO5/c1-3-23-17(21)20-10-9-16(13-5-7-15(19)8-6-13)14(11-20)12-25-18(22)24-4-2/h5-8,14,16H,3-4,9-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyZWYOQHFILGOMGE-GDBMZVCRSA-N
XLogP3.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 22894697) is ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is CCOC(=O)OC[C@H]1CN(C(=O)OCC)CC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is ZWYOQHFILGOMGE-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H24FNO5/c1-3-23-17(21)20-10-9-16(13-5-7-15(19)8-6-13)14(11-20)12-25-18(22)24-4-2/h5-8,14,16H,3-4,9-12H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-(ethoxycarbonyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 22894697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).