tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate

C21H32N2O3 — CID 66759814

IUPACtert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate
SMILESCc1c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c2c1OC(C)C2
InChIInChI=1S/C21H32N2O3/c1-13-12-17-16(4)18(14(2)15(3)19(17)25-13)22-8-10-23(11-9-22)20(24)26-21(5,6)7/h13H,8-12H2,1-7H3
InChIKeyMTRLQFIDFAVWHK-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.99
Rot. Bonds1

About tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate

tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate (PubChem CID 66759814) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate
PubChem CID66759814
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nametert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate
SMILESCc1c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c2c1OC(C)C2
InChIInChI=1S/C21H32N2O3/c1-13-12-17-16(4)18(14(2)15(3)19(17)25-13)22-8-10-23(11-9-22)20(24)26-21(5,6)7/h13H,8-12H2,1-7H3
InChIKeyMTRLQFIDFAVWHK-UHFFFAOYSA-N
XLogP3.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

CID 172712632
CID 172712632
tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate
CID 138110686
tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 145426540
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-ethanethioylpiperazine-1-carboxylate
CID 175151443
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate (CID 66759814) is tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate is Cc1c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c2c1OC(C)C2.
What is the InChIKey of tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate?
The InChIKey is MTRLQFIDFAVWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-13-12-17-16(4)18(14(2)15(3)19(17)25-13)22-8-10-23(11-9-22)20(24)26-21(5,6)7/h13H,8-12H2,1-7H3.
What are the key properties of tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 66759814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).