tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate

C22H32N2O4 — CID 138110686

IUPACtert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate
SMILESCC(=O)Nc1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)c2c1OC(C)C2
InChIInChI=1S/C22H32N2O4/c1-13-11-18(23-15(3)25)20-17(12-14(2)27-20)19(13)16-7-9-24(10-8-16)21(26)28-22(4,5)6/h11,14,16H,7-10,12H2,1-6H3,(H,23,25)
InChIKeyXQDDYVDKRYGLES-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate

tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate (PubChem CID 138110686) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate
PubChem CID138110686
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate
SMILESCC(=O)Nc1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)c2c1OC(C)C2
InChIInChI=1S/C22H32N2O4/c1-13-11-18(23-15(3)25)20-17(12-14(2)27-20)19(13)16-7-9-24(10-8-16)21(26)28-22(4,5)6/h11,14,16H,7-10,12H2,1-6H3,(H,23,25)
InChIKeyXQDDYVDKRYGLES-UHFFFAOYSA-N
XLogP4.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate (CID 138110686) is tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate is CC(=O)Nc1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)c2c1OC(C)C2.
What is the InChIKey of tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate?
The InChIKey is XQDDYVDKRYGLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-13-11-18(23-15(3)25)20-17(12-14(2)27-20)19(13)16-7-9-24(10-8-16)21(26)28-22(4,5)6/h11,14,16H,7-10,12H2,1-6H3,(H,23,25).
What are the key properties of tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 138110686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).