tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate

C28H46N2O4 — CID 166107630

IUPACtert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate
SMILESCC1CCOCC2(CCCN(C(=O)OC(C)(C)C)C2COC2CCC(C3=CCCC=C3)CC2)N1
InChIInChI=1S/C28H46N2O4/c1-21-15-18-32-20-28(29-21)16-8-17-30(26(31)34-27(2,3)4)25(28)19-33-24-13-11-23(12-14-24)22-9-6-5-7-10-22/h6,9-10,21,23-25,29H,5,7-8,11-20H2,1-4H3
InChIKeySNUAYFCUFCSEPC-UHFFFAOYSA-N
MW474.69 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate

tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate (PubChem CID 166107630) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate
PubChem CID166107630
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Nametert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate
SMILESCC1CCOCC2(CCCN(C(=O)OC(C)(C)C)C2COC2CCC(C3=CCCC=C3)CC2)N1
InChIInChI=1S/C28H46N2O4/c1-21-15-18-32-20-28(29-21)16-8-17-30(26(31)34-27(2,3)4)25(28)19-33-24-13-11-23(12-14-24)22-9-6-5-7-10-22/h6,9-10,21,23-25,29H,5,7-8,11-20H2,1-4H3
InChIKeySNUAYFCUFCSEPC-UHFFFAOYSA-N
XLogP5.37
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl (6R,7R)-7-[(4-hydroxycyclohexyl)oxymethyl]-2-oxo-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170605682
tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170774885
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl 2-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542
4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
CID 175966459
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670
methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate
CID 173044728
tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774875
(1R,6S)-N-ethyl-8,8-dioxo-1-[(4-phenylcyclohexyl)oxymethyl]-11-oxa-8λ6-thia-2,7-diazaspiro[5.6]dodecane-2-carboxamide
CID 170774843
tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170605775
tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166107797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate?
The IUPAC name of tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate (CID 166107630) is tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate is CC1CCOCC2(CCCN(C(=O)OC(C)(C)C)C2COC2CCC(C3=CCCC=C3)CC2)N1.
What is the InChIKey of tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate?
The InChIKey is SNUAYFCUFCSEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O4/c1-21-15-18-32-20-28(29-21)16-8-17-30(26(31)34-27(2,3)4)25(28)19-33-24-13-11-23(12-14-24)22-9-6-5-7-10-22/h6,9-10,21,23-25,29H,5,7-8,11-20H2,1-4H3.
What are the key properties of tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate?
tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate has a molecular weight of 474.69 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate is sourced from PubChem (CID 166107630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).