ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate

C18H31F2N3O2 — CID 123970015

IUPACethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CCC(F)(F)C3)CC2)CC1
InChIInChI=1S/C18H31F2N3O2/c1-2-25-17(24)22-9-3-4-15(7-12-22)21-10-5-16(6-11-21)23-13-8-18(19,20)14-23/h15-16H,2-14H2,1H3
InChIKeyGTAXJNURXGTZFM-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.80
Rot. Bonds3

About ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123970015) has the molecular formula C18H31F2N3O2 and a molecular weight of 359.46 g/mol. Its IUPAC name is ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID123970015
Molecular FormulaC18H31F2N3O2
Molecular Weight359.46 g/mol
Exact Mass359.24
IUPAC Nameethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CCC(F)(F)C3)CC2)CC1
InChIInChI=1S/C18H31F2N3O2/c1-2-25-17(24)22-9-3-4-15(7-12-22)21-10-5-16(6-11-21)23-13-8-18(19,20)14-23/h15-16H,2-14H2,1H3
InChIKeyGTAXJNURXGTZFM-UHFFFAOYSA-N
XLogP2.80
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123245316
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 123830029
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
ethyl 4-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570295
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118
ethyl 3,3-difluoropiperidine-1-carboxylate
CID 118335614
fluoro 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate
CID 177326834
ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570587
ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
CID 145306139
ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123856999

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate (CID 123970015) is ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(N3CCC(F)(F)C3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is GTAXJNURXGTZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2N3O2/c1-2-25-17(24)22-9-3-4-15(7-12-22)21-10-5-16(6-11-21)23-13-8-18(19,20)14-23/h15-16H,2-14H2,1H3.
What are the key properties of ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 359.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123970015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).