methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate

C26H43ClN2O2 — CID 123493076

IUPACmethyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=C/C(=N/[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CC1
InChIInChI=1S/C26H43ClN2O2/c1-18(2)24(28-22-12-8-20(9-13-22)25(30)31-5)16-29-15-14-23(26(3,4)17-29)19-6-10-21(27)11-7-19/h8,12,18-21,23-24H,6-7,9-11,13-17H2,1-5H3/b28-22-/t19?,20?,21?,23-,24+/m1/s1
InChIKeyIFMMEBFLVNUSGV-NMICOLQVSA-N
MW451.10 g/mol
LogP5.74
Rot. Bonds6

About methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate

methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate (PubChem CID 123493076) has the molecular formula C26H43ClN2O2 and a molecular weight of 451.10 g/mol. Its IUPAC name is methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate
PubChem CID123493076
Molecular FormulaC26H43ClN2O2
Molecular Weight451.10 g/mol
Exact Mass450.30
IUPAC Namemethyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C=C/C(=N/[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CC1
InChIInChI=1S/C26H43ClN2O2/c1-18(2)24(28-22-12-8-20(9-13-22)25(30)31-5)16-29-15-14-23(26(3,4)17-29)19-6-10-21(27)11-7-19/h8,12,18-21,23-24H,6-7,9-11,13-17H2,1-5H3/b28-22-/t19?,20?,21?,23-,24+/m1/s1
InChIKeyIFMMEBFLVNUSGV-NMICOLQVSA-N
XLogP5.74
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.10
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate (CID 123493076) is methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate is COC(=O)C1C=C/C(=N/[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CC1.
What is the InChIKey of methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate?
The InChIKey is IFMMEBFLVNUSGV-NMICOLQVSA-N. The full InChI is InChI=1S/C26H43ClN2O2/c1-18(2)24(28-22-12-8-20(9-13-22)25(30)31-5)16-29-15-14-23(26(3,4)17-29)19-6-10-21(27)11-7-19/h8,12,18-21,23-24H,6-7,9-11,13-17H2,1-5H3/b28-22-/t19?,20?,21?,23-,24+/m1/s1.
What are the key properties of methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate?
methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate has a molecular weight of 451.10 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]iminocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 123493076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).