(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C23H29NO6 — CID 30123421

IUPAC(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C23H29NO6/c1-5-28-21(26)19-17(16-8-6-7-9-18(16)30-19)14-29-20(25)15-10-12-24(13-11-15)22(27)23(2,3)4/h6-9,15H,5,10-14H2,1-4H3
InChIKeyOHWRSOSSBIPYNZ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.94
Rot. Bonds5

About (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 30123421) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID30123421
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C23H29NO6/c1-5-28-21(26)19-17(16-8-6-7-9-18(16)30-19)14-29-20(25)15-10-12-24(13-11-15)22(27)23(2,3)4/h6-9,15H,5,10-14H2,1-4H3
InChIKeyOHWRSOSSBIPYNZ-UHFFFAOYSA-N
XLogP3.94
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640917
naphthalen-1-ylmethyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711326
ethyl 3-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 34774469
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999114
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
(3-chloro-4-methylquinolin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 55367355
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8736144
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8510356
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8528421

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 30123421) is (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)C1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is OHWRSOSSBIPYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-5-28-21(26)19-17(16-8-6-7-9-18(16)30-19)14-29-20(25)15-10-12-24(13-11-15)22(27)23(2,3)4/h6-9,15H,5,10-14H2,1-4H3.
What are the key properties of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 30123421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).