[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

C22H33NO5 — CID 7284218

IUPAC[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)ccc1OCC(C)C
InChIInChI=1S/C22H33NO5/c1-14(2)13-27-19-11-10-18(12-20(19)26-6)22(25)28-17(5)21(24)23-15(3)8-7-9-16(23)4/h10-12,14-17H,7-9,13H2,1-6H3/t15-,16+,17-/m1/s1
InChIKeyVOOBFPIHSSXCFR-IXDOHACOSA-N
MW391.51 g/mol
LogP4.06
Rot. Bonds7

About [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7284218) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7284218
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)ccc1OCC(C)C
InChIInChI=1S/C22H33NO5/c1-14(2)13-27-19-11-10-18(12-20(19)26-6)22(25)28-17(5)21(24)23-15(3)8-7-9-16(23)4/h10-12,14-17H,7-9,13H2,1-6H3/t15-,16+,17-/m1/s1
InChIKeyVOOBFPIHSSXCFR-IXDOHACOSA-N
XLogP4.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7284220
[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416204
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194634
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
CID 7704931
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 11918636
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55306275
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7704107
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504419
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700840
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194602
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113700

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7284218) is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)O[C@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)ccc1OCC(C)C.
What is the InChIKey of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is VOOBFPIHSSXCFR-IXDOHACOSA-N. The full InChI is InChI=1S/C22H33NO5/c1-14(2)13-27-19-11-10-18(12-20(19)26-6)22(25)28-17(5)21(24)23-15(3)8-7-9-16(23)4/h10-12,14-17H,7-9,13H2,1-6H3/t15-,16+,17-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 391.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7284218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).