tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate

C19H34N2O4 — CID 123273994

IUPACtert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
SMILESCCOC(=O)C1CCN(C2CCCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H34N2O4/c1-5-24-17(22)15-8-12-20(13-9-15)16-7-6-11-21(14-10-16)18(23)25-19(2,3)4/h15-16H,5-14H2,1-4H3
InChIKeyRILHVUCQEARXFY-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate

tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate (PubChem CID 123273994) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
PubChem CID123273994
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Nametert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
SMILESCCOC(=O)C1CCN(C2CCCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H34N2O4/c1-5-24-17(22)15-8-12-20(13-9-15)16-7-6-11-21(14-10-16)18(23)25-19(2,3)4/h15-16H,5-14H2,1-4H3
InChIKeyRILHVUCQEARXFY-UHFFFAOYSA-N
XLogP3.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570587
ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate
CID 54422589
ethyl 4-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570295
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
tert-butyl 4-(1-cyclobutylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 86608801
ethyl 1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidine-3-carboxylate
CID 142693827
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate (CID 123273994) is tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate is CCOC(=O)C1CCN(C2CCCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate?
The InChIKey is RILHVUCQEARXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-5-24-17(22)15-8-12-20(13-9-15)16-7-6-11-21(14-10-16)18(23)25-19(2,3)4/h15-16H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate?
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 123273994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).