[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate

C20H29NO5 — CID 7416204

IUPAC[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)cc1OC
InChIInChI=1S/C20H29NO5/c1-6-25-17-11-10-16(12-18(17)24-5)20(23)26-15(4)19(22)21-13(2)8-7-9-14(21)3/h10-15H,6-9H2,1-5H3/t13-,14+,15-/m0/s1
InChIKeyPHLXQGYGNVVPFV-ZNMIVQPWSA-N
MW363.45 g/mol
LogP3.43
Rot. Bonds6

About [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate

[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate (PubChem CID 7416204) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
PubChem CID7416204
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)cc1OC
InChIInChI=1S/C20H29NO5/c1-6-25-17-11-10-16(12-18(17)24-5)20(23)26-15(4)19(22)21-13(2)8-7-9-14(21)3/h10-15H,6-9H2,1-5H3/t13-,14+,15-/m0/s1
InChIKeyPHLXQGYGNVVPFV-ZNMIVQPWSA-N
XLogP3.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7284218
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7284220
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
(3,4-diethoxyphenyl)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 976266
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
CID 7704931
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7381891
[(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-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55316250
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate (CID 7416204) is [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)O[C@@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)cc1OC.
What is the InChIKey of [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is PHLXQGYGNVVPFV-ZNMIVQPWSA-N. The full InChI is InChI=1S/C20H29NO5/c1-6-25-17-11-10-16(12-18(17)24-5)20(23)26-15(4)19(22)21-13(2)8-7-9-14(21)3/h10-15H,6-9H2,1-5H3/t13-,14+,15-/m0/s1.
What are the key properties of [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 363.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 7416204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).