tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate

C22H29NO5 — CID 177363519

IUPACtert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1coc2cc(CC3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C22H29NO5/c1-5-26-20(24)18-14-27-19-13-16(6-7-17(18)19)12-15-8-10-23(11-9-15)21(25)28-22(2,3)4/h6-7,13-15H,5,8-12H2,1-4H3
InChIKeyJHWBCZLZDWRPFC-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate (PubChem CID 177363519) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate
PubChem CID177363519
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nametert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1coc2cc(CC3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C22H29NO5/c1-5-26-20(24)18-14-27-19-13-16(6-7-17(18)19)12-15-8-10-23(11-9-15)21(25)28-22(2,3)4/h6-7,13-15H,5,8-12H2,1-4H3
InChIKeyJHWBCZLZDWRPFC-UHFFFAOYSA-N
XLogP4.80
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
tert-butyl 4-[(2-ethoxycarbonyl-6-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 141098880
ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 90773821
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylate
CID 162444848
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate (CID 177363519) is tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate is CCOC(=O)c1coc2cc(CC3CCN(C(=O)OC(C)(C)C)CC3)ccc12.
What is the InChIKey of tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate?
The InChIKey is JHWBCZLZDWRPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-5-26-20(24)18-14-27-19-13-16(6-7-17(18)19)12-15-8-10-23(11-9-15)21(25)28-22(2,3)4/h6-7,13-15H,5,8-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177363519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).