(3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate

C25H27NO4 — CID 86953805

IUPAC(3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
SMILESCc1c(COC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)oc2ccccc12
InChIInChI=1S/C25H27NO4/c1-18-21-9-5-6-10-22(21)30-23(18)17-29-25(28)20-13-15-26(16-14-20)24(27)12-11-19-7-3-2-4-8-19/h2-10,20H,11-17H2,1H3
InChIKeyWEWDSZVUEMCUJO-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.66
Rot. Bonds6

About (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate

(3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate (PubChem CID 86953805) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
PubChem CID86953805
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
SMILESCc1c(COC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)oc2ccccc12
InChIInChI=1S/C25H27NO4/c1-18-21-9-5-6-10-22(21)30-23(18)17-29-25(28)20-13-15-26(16-14-20)24(27)12-11-19-7-3-2-4-8-19/h2-10,20H,11-17H2,1H3
InChIKeyWEWDSZVUEMCUJO-UHFFFAOYSA-N
XLogP4.66
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
2-methylpropyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 91728658
ethyl N-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]carbamate
CID 46411072
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
ethyl 1-[3-[butanoyl(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42699660
ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
CID 71514462
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
ethyl 1-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperidine-4-carboxylate
CID 126256730
1-(3-phenylpropanoyl)piperidine-4-carbohydrazide
CID 54794050
1,2-diphenylethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 47078732

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate (CID 86953805) is (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate is Cc1c(COC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)oc2ccccc12.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate?
The InChIKey is WEWDSZVUEMCUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-18-21-9-5-6-10-22(21)30-23(18)17-29-25(28)20-13-15-26(16-14-20)24(27)12-11-19-7-3-2-4-8-19/h2-10,20H,11-17H2,1H3.
What are the key properties of (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate?
(3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 86953805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).