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

C22H37NO4 — CID 154721408

IUPAC[(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESC=CC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H37NO4/c1-6-21(25)23-17-12-18(27-20(13-17)22(3,4)5)14-19(26-15(2)24)16-10-8-7-9-11-16/h6,16-20H,1,7-14H2,2-5H3,(H,23,25)/t17?,18-,19+,20+/m0/s1
InChIKeyHHTAFXJEBLNTIB-CBHJWYHGSA-N
MW379.54 g/mol
LogP4.15
Rot. Bonds6

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

[(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 154721408) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is [(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID154721408
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESC=CC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H37NO4/c1-6-21(25)23-17-12-18(27-20(13-17)22(3,4)5)14-19(26-15(2)24)16-10-8-7-9-11-16/h6,16-20H,1,7-14H2,2-5H3,(H,23,25)/t17?,18-,19+,20+/m0/s1
InChIKeyHHTAFXJEBLNTIB-CBHJWYHGSA-N
XLogP4.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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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)-4-(but-3-enoylamino)-6-tert-butyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 154721401
[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
CID 15965659
N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide
CID 134245434
N-[4-(5-pentyloxan-2-yl)cyclohexyl]prop-2-enamide
CID 134246396
[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate
CID 15965660

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate (CID 154721408) is [(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate is C=CC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1.
What is the InChIKey of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is HHTAFXJEBLNTIB-CBHJWYHGSA-N. The full InChI is InChI=1S/C22H37NO4/c1-6-21(25)23-17-12-18(27-20(13-17)22(3,4)5)14-19(26-15(2)24)16-10-8-7-9-11-16/h6,16-20H,1,7-14H2,2-5H3,(H,23,25)/t17?,18-,19+,20+/m0/s1.
What are the key properties of [(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2S,6R)-6-tert-butyl-4-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 379.54 g/mol, XLogP of 4.15, 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-(prop-2-enoylamino)oxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 154721408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).