ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

C20H36FN3O2 — CID 123330297

IUPACethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3CCF)CC2)CC1
InChIInChI=1S/C20H36FN3O2/c1-2-26-20(25)24-12-3-5-18(9-15-24)22-13-7-17(8-14-22)19-6-4-11-23(19)16-10-21/h17-19H,2-16H2,1H3
InChIKeyWYFKSBZJNWOWRP-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.14
Rot. Bonds5

About ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123330297) has the molecular formula C20H36FN3O2 and a molecular weight of 369.53 g/mol. Its IUPAC name is ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123330297
Molecular FormulaC20H36FN3O2
Molecular Weight369.53 g/mol
Exact Mass369.28
IUPAC Nameethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3CCF)CC2)CC1
InChIInChI=1S/C20H36FN3O2/c1-2-26-20(25)24-12-3-5-18(9-15-24)22-13-7-17(8-14-22)19-6-4-11-23(19)16-10-21/h17-19H,2-16H2,1H3
InChIKeyWYFKSBZJNWOWRP-UHFFFAOYSA-N
XLogP3.14
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123330297) is ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(C3CCCN3CCF)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is WYFKSBZJNWOWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36FN3O2/c1-2-26-20(25)24-12-3-5-18(9-15-24)22-13-7-17(8-14-22)19-6-4-11-23(19)16-10-21/h17-19H,2-16H2,1H3.
What are the key properties of ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 369.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123330297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).