tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate

C30H33N3O7 — CID 139881452

IUPACtert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)c1cc2cc(C#N)ccc2o1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H33N3O7/c1-5-37-27(34)19-33(28(35)26-17-21-16-20(18-31)6-11-25(21)39-26)22-7-9-23(10-8-22)38-24-12-14-32(15-13-24)29(36)40-30(2,3)4/h6-11,16-17,24H,5,12-15,19H2,1-4H3
InChIKeyJHVRDVLZGFRMRY-UHFFFAOYSA-N
MW547.61 g/mol
LogP5.29
Rot. Bonds7

About tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate (PubChem CID 139881452) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate
PubChem CID139881452
Molecular FormulaC30H33N3O7
Molecular Weight547.61 g/mol
Exact Mass547.23
IUPAC Nametert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)c1cc2cc(C#N)ccc2o1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H33N3O7/c1-5-37-27(34)19-33(28(35)26-17-21-16-20(18-31)6-11-25(21)39-26)22-7-9-23(10-8-22)38-24-12-14-32(15-13-24)29(36)40-30(2,3)4/h6-11,16-17,24H,5,12-15,19H2,1-4H3
InChIKeyJHVRDVLZGFRMRY-UHFFFAOYSA-N
XLogP5.29
TPSA122.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate (CID 139881452) is tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate is CCOC(=O)CN(C(=O)c1cc2cc(C#N)ccc2o1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is JHVRDVLZGFRMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-5-37-27(34)19-33(28(35)26-17-21-16-20(18-31)6-11-25(21)39-26)22-7-9-23(10-8-22)38-24-12-14-32(15-13-24)29(36)40-30(2,3)4/h6-11,16-17,24H,5,12-15,19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 139881452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).