ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate

C22H29NO5 — CID 1154664

IUPACethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)oc1CNC(=O)c1c(C)oc2c1CCCC2
InChIInChI=1S/C22H29NO5/c1-6-26-21(25)15-11-18(22(3,4)5)28-17(15)12-23-20(24)19-13(2)27-16-10-8-7-9-14(16)19/h11H,6-10,12H2,1-5H3,(H,23,24)
InChIKeyPOEKIPJHRVDDPF-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.46
Rot. Bonds5

About ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate

ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate (PubChem CID 1154664) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate
PubChem CID1154664
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nameethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)oc1CNC(=O)c1c(C)oc2c1CCCC2
InChIInChI=1S/C22H29NO5/c1-6-26-21(25)15-11-18(22(3,4)5)28-17(15)12-23-20(24)19-13(2)27-16-10-8-7-9-14(16)19/h11H,6-10,12H2,1-5H3,(H,23,24)
InChIKeyPOEKIPJHRVDDPF-UHFFFAOYSA-N
XLogP4.46
TPSA81.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate (CID 1154664) is ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)oc1CNC(=O)c1c(C)oc2c1CCCC2.
What is the InChIKey of ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
The InChIKey is POEKIPJHRVDDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-6-26-21(25)15-11-18(22(3,4)5)28-17(15)12-23-20(24)19-13(2)27-16-10-8-7-9-14(16)19/h11H,6-10,12H2,1-5H3,(H,23,24).
What are the key properties of ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-2-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 1154664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).