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

C19H34FN3O3 — CID 123757314

IUPACethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CC(F)CC3CO)CC2)CC1
InChIInChI=1S/C19H34FN3O3/c1-2-26-19(25)22-8-3-4-16(5-11-22)21-9-6-17(7-10-21)23-13-15(20)12-18(23)14-24/h15-18,24H,2-14H2,1H3
InChIKeyFJBWQKUMQYGKGB-UHFFFAOYSA-N
MW371.50 g/mol
LogP1.87
Rot. Bonds4

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

ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123757314) has the molecular formula C19H34FN3O3 and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123757314
Molecular FormulaC19H34FN3O3
Molecular Weight371.50 g/mol
Exact Mass371.26
IUPAC Nameethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CC(F)CC3CO)CC2)CC1
InChIInChI=1S/C19H34FN3O3/c1-2-26-19(25)22-8-3-4-16(5-11-22)21-9-6-17(7-10-21)23-13-15(20)12-18(23)14-24/h15-18,24H,2-14H2,1H3
InChIKeyFJBWQKUMQYGKGB-UHFFFAOYSA-N
XLogP1.87
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 118294836
Ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123245316
Tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 123440624
Ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123616981
ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 126555488
4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 146279155
tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 146288076
methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 155147908
ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 155147954
ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate
CID 174317618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123757314) is ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(N3CC(F)CC3CO)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is FJBWQKUMQYGKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34FN3O3/c1-2-26-19(25)22-8-3-4-16(5-11-22)21-9-6-17(7-10-21)23-13-15(20)12-18(23)14-24/h15-18,24H,2-14H2,1H3.
What are the key properties of ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 1.87, 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-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123757314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).