ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate

C19H33F2N3O3 — CID 123245316

IUPACethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CC(F)(F)CC3CO)CC2)CC1
InChIInChI=1S/C19H33F2N3O3/c1-2-27-18(26)23-8-3-4-15(5-11-23)22-9-6-16(7-10-22)24-14-19(20,21)12-17(24)13-25/h15-17,25H,2-14H2,1H3
InChIKeyWMTHNKRXNPEARV-UHFFFAOYSA-N
MW389.49 g/mol
LogP2.16
Rot. Bonds4

About ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123245316) has the molecular formula C19H33F2N3O3 and a molecular weight of 389.49 g/mol. Its IUPAC name is ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123245316
Molecular FormulaC19H33F2N3O3
Molecular Weight389.49 g/mol
Exact Mass389.25
IUPAC Nameethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CC(F)(F)CC3CO)CC2)CC1
InChIInChI=1S/C19H33F2N3O3/c1-2-27-18(26)23-8-3-4-15(5-11-23)22-9-6-16(7-10-22)24-14-19(20,21)12-17(24)13-25/h15-17,25H,2-14H2,1H3
InChIKeyWMTHNKRXNPEARV-UHFFFAOYSA-N
XLogP2.16
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
[(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol
CID 146279260
ethyl 4-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570295
ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 123830029
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
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-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
CID 145306160
ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123856999
ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
CID 167180594

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123245316) is ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(N3CC(F)(F)CC3CO)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is WMTHNKRXNPEARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F2N3O3/c1-2-27-18(26)23-8-3-4-15(5-11-23)22-9-6-16(7-10-22)24-14-19(20,21)12-17(24)13-25/h15-17,25H,2-14H2,1H3.
What are the key properties of ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123245316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).