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

C21H37F2N3O3 — CID 123616981

IUPACethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CC(F)(F)CC3C(C)(C)O)CC2)CC1
InChIInChI=1S/C21H37F2N3O3/c1-4-29-19(27)25-10-5-6-16(7-13-25)24-11-8-17(9-12-24)26-15-21(22,23)14-18(26)20(2,3)28/h16-18,28H,4-15H2,1-3H3
InChIKeyMDEZPRCZSPQOHJ-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.94
Rot. Bonds4

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

ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123616981) has the molecular formula C21H37F2N3O3 and a molecular weight of 417.54 g/mol. Its IUPAC name is ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123616981
Molecular FormulaC21H37F2N3O3
Molecular Weight417.54 g/mol
Exact Mass417.28
IUPAC Nameethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CC(F)(F)CC3C(C)(C)O)CC2)CC1
InChIInChI=1S/C21H37F2N3O3/c1-4-29-19(27)25-10-5-6-16(7-13-25)24-11-8-17(9-12-24)26-15-21(22,23)14-18(26)20(2,3)28/h16-18,28H,4-15H2,1-3H3
InChIKeyMDEZPRCZSPQOHJ-UHFFFAOYSA-N
XLogP2.94
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 118294836
4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118295084
4-[4,4-Difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118295086
ethyl 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295197
tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 118303357
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-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123757314
Tert-butyl 4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 123833110
Tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 126557141
tert-butyl 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 126557144
Ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 135161851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123616981) is ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(N3CC(F)(F)CC3C(C)(C)O)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is MDEZPRCZSPQOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F2N3O3/c1-4-29-19(27)25-10-5-6-16(7-13-25)24-11-8-17(9-12-24)26-15-21(22,23)14-18(26)20(2,3)28/h16-18,28H,4-15H2,1-3H3.
What are the key properties of ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 417.54 g/mol, XLogP of 2.94, 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-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123616981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).