[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate

C21H36ClNO4 — CID 154720731

IUPAC[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)O[C@H](C[C@@H]1CC(NC(=O)CCl)C[C@H](C(C)(C)C)O1)C1CCCCC1
InChIInChI=1S/C21H36ClNO4/c1-14(24)26-18(15-8-6-5-7-9-15)12-17-10-16(23-20(25)13-22)11-19(27-17)21(2,3)4/h15-19H,5-13H2,1-4H3,(H,23,25)/t16?,17-,18+,19+/m0/s1
InChIKeyNKJBKTVNXBJFFB-NRHWTYQISA-N
MW401.98 g/mol
LogP4.21
Rot. Bonds6

About [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate

[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 154720731) has the molecular formula C21H36ClNO4 and a molecular weight of 401.98 g/mol. Its IUPAC name is [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID154720731
Molecular FormulaC21H36ClNO4
Molecular Weight401.98 g/mol
Exact Mass401.23
IUPAC Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)O[C@H](C[C@@H]1CC(NC(=O)CCl)C[C@H](C(C)(C)C)O1)C1CCCCC1
InChIInChI=1S/C21H36ClNO4/c1-14(24)26-18(15-8-6-5-7-9-15)12-17-10-16(23-20(25)13-22)11-19(27-17)21(2,3)4/h15-19H,5-13H2,1-4H3,(H,23,25)/t16?,17-,18+,19+/m0/s1
InChIKeyNKJBKTVNXBJFFB-NRHWTYQISA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154720730
[(1R)-2-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716137
[(1R)-2-[(2S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716240
[(1R)-2-[(2S,6R)-6-tert-butyl-4-(propanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716241
[(1R)-2-[(2S,6R)-6-tert-butyl-4-(2-methylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716247
[(1R)-2-[(2S,6R)-4-[(2-bromoacetyl)amino]-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 154716248
[(1R)-2-[(2S,6R)-6-tert-butyl-4-(2,2-dimethylpropanoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154720729
[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
CID 154720732
[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
CID 15965659
[(1R)-2-[(2S,4S,6R)-4-acetamido-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 102148289
[(1R)-2-[(2S,4R,6S)-4-acetamido-6-propyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 102148290
[(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 102148298

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate (CID 154720731) is [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate is CC(=O)O[C@H](C[C@@H]1CC(NC(=O)CCl)C[C@H](C(C)(C)C)O1)C1CCCCC1.
What is the InChIKey of [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is NKJBKTVNXBJFFB-NRHWTYQISA-N. The full InChI is InChI=1S/C21H36ClNO4/c1-14(24)26-18(15-8-6-5-7-9-15)12-17-10-16(23-20(25)13-22)11-19(27-17)21(2,3)4/h15-19H,5-13H2,1-4H3,(H,23,25)/t16?,17-,18+,19+/m0/s1.
What are the key properties of [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 401.98 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-chloroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 154720731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).