ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate

C21H31FN2O3 — CID 11625071

IUPACethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC(c3cc(F)ccc3OC)CC2)CC1
InChIInChI=1S/C21H31FN2O3/c1-3-27-21(25)24-12-6-16(7-13-24)15-23-10-8-17(9-11-23)19-14-18(22)4-5-20(19)26-2/h4-5,14,16-17H,3,6-13,15H2,1-2H3
InChIKeyTWUUTPCLIHQYNM-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.88
Rot. Bonds5

About ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate

ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 11625071) has the molecular formula C21H31FN2O3 and a molecular weight of 378.49 g/mol. Its IUPAC name is ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID11625071
Molecular FormulaC21H31FN2O3
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Nameethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC(c3cc(F)ccc3OC)CC2)CC1
InChIInChI=1S/C21H31FN2O3/c1-3-27-21(25)24-12-6-16(7-13-24)15-23-10-8-17(9-11-23)19-14-18(22)4-5-20(19)26-2/h4-5,14,16-17H,3,6-13,15H2,1-2H3
InChIKeyTWUUTPCLIHQYNM-UHFFFAOYSA-N
XLogP3.88
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 11625071) is ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CCC(c3cc(F)ccc3OC)CC2)CC1.
What is the InChIKey of ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is TWUUTPCLIHQYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O3/c1-3-27-21(25)24-12-6-16(7-13-24)15-23-10-8-17(9-11-23)19-14-18(22)4-5-20(19)26-2/h4-5,14,16-17H,3,6-13,15H2,1-2H3.
What are the key properties of ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11625071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).