tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate

C27H39N3O3 — CID 59769440

IUPACtert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CCOCC3)cc2C2=CCC3(CC2)CC3)CC1
InChIInChI=1S/C27H39N3O3/c1-26(2,3)33-25(31)30-14-12-29(13-15-30)24-5-4-22(28-16-18-32-19-17-28)20-23(24)21-6-8-27(9-7-21)10-11-27/h4-6,20H,7-19H2,1-3H3
InChIKeyKHCLDDVVTMMXEN-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate (PubChem CID 59769440) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate
PubChem CID59769440
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Nametert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CCOCC3)cc2C2=CCC3(CC2)CC3)CC1
InChIInChI=1S/C27H39N3O3/c1-26(2,3)33-25(31)30-14-12-29(13-15-30)24-5-4-22(28-16-18-32-19-17-28)20-23(24)21-6-8-27(9-7-21)10-11-27/h4-6,20H,7-19H2,1-3H3
InChIKeyKHCLDDVVTMMXEN-UHFFFAOYSA-N
XLogP4.93
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
CID 86601817
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134582897
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
CID 10735270
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate (CID 59769440) is tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3CCOCC3)cc2C2=CCC3(CC2)CC3)CC1.
What is the InChIKey of tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate?
The InChIKey is KHCLDDVVTMMXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-26(2,3)33-25(31)30-14-12-29(13-15-30)24-5-4-22(28-16-18-32-19-17-28)20-23(24)21-6-8-27(9-7-21)10-11-27/h4-6,20H,7-19H2,1-3H3.
What are the key properties of tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate has a molecular weight of 453.63 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 59769440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).