[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate

C27H33NO5 — CID 67469408

IUPAC[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(OC(=O)C2(C)c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H33NO5/c1-26(2,3)33-25(30)28(5)18-14-16-19(17-15-18)31-24(29)27(4)20-10-6-8-12-22(20)32-23-13-9-7-11-21(23)27/h6-13,18-19H,14-17H2,1-5H3
InChIKeyUXRPGUHMLKYXEO-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.82
Rot. Bonds3

About [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate

[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate (PubChem CID 67469408) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate.

Molecular Properties

Compound Name[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate
PubChem CID67469408
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(OC(=O)C2(C)c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H33NO5/c1-26(2,3)33-25(30)28(5)18-14-16-19(17-15-18)31-24(29)27(4)20-10-6-8-12-22(20)32-23-13-9-7-11-21(23)27/h6-13,18-19H,14-17H2,1-5H3
InChIKeyUXRPGUHMLKYXEO-UHFFFAOYSA-N
XLogP5.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate with MolForge

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Related Compounds

[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
CID 10174035
tert-butyl N-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-N-methylcarbamate
CID 66570154
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
tert-butyl N-methyl-N-[1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-4-yl]carbamate
CID 59216150
tert-butyl N-(dioxan-4-yl)-N-methylcarbamate
CID 175356667
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642
tert-butyl N-[4-[(5-chlorofuran-2-yl)methylamino]cyclohexyl]-N-methylcarbamate
CID 107255728
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate?
The IUPAC name of [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate (CID 67469408) is [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate.
What is the SMILES notation for [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate?
The canonical SMILES for [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate is CN(C(=O)OC(C)(C)C)C1CCC(OC(=O)C2(C)c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate?
The InChIKey is UXRPGUHMLKYXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-26(2,3)33-25(30)28(5)18-14-16-19(17-15-18)31-24(29)27(4)20-10-6-8-12-22(20)32-23-13-9-7-11-21(23)27/h6-13,18-19H,14-17H2,1-5H3.
What are the key properties of [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate?
[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate is sourced from PubChem (CID 67469408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).