(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one

C22H39ClN2O2 — CID 58457764

IUPAC(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one
SMILESCC[C@@H](NCOC(C)(C)C)C(=O)N1CCC(C2=CCC(Cl)CC2)C(C)(C)C1
InChIInChI=1S/C22H39ClN2O2/c1-7-19(24-15-27-21(2,3)4)20(26)25-13-12-18(22(5,6)14-25)16-8-10-17(23)11-9-16/h8,17-19,24H,7,9-15H2,1-6H3/t17?,18?,19-/m1/s1
InChIKeyDCPFVKAFNQIRLB-CTWPCTMYSA-N
MW399.02 g/mol
LogP4.72
Rot. Bonds6

About (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one

(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one (PubChem CID 58457764) has the molecular formula C22H39ClN2O2 and a molecular weight of 399.02 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one
PubChem CID58457764
Molecular FormulaC22H39ClN2O2
Molecular Weight399.02 g/mol
Exact Mass398.27
IUPAC Name(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one
SMILESCC[C@@H](NCOC(C)(C)C)C(=O)N1CCC(C2=CCC(Cl)CC2)C(C)(C)C1
InChIInChI=1S/C22H39ClN2O2/c1-7-19(24-15-27-21(2,3)4)20(26)25-13-12-18(22(5,6)14-25)16-8-10-17(23)11-9-16/h8,17-19,24H,7,9-15H2,1-6H3/t17?,18?,19-/m1/s1
InChIKeyDCPFVKAFNQIRLB-CTWPCTMYSA-N
XLogP4.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.02
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one (CID 58457764) is (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one is CC[C@@H](NCOC(C)(C)C)C(=O)N1CCC(C2=CCC(Cl)CC2)C(C)(C)C1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one?
The InChIKey is DCPFVKAFNQIRLB-CTWPCTMYSA-N. The full InChI is InChI=1S/C22H39ClN2O2/c1-7-19(24-15-27-21(2,3)4)20(26)25-13-12-18(22(5,6)14-25)16-8-10-17(23)11-9-16/h8,17-19,24H,7,9-15H2,1-6H3/t17?,18?,19-/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one?
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one has a molecular weight of 399.02 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]butan-1-one is sourced from PubChem (CID 58457764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).