[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate

C20H27NO6 — CID 11280349

IUPAC[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)N([C@H](C)c2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C20H27NO6/c1-12(17-9-7-6-8-10-17)21-11-18(25-14(3)22)20(27-16(5)24)19(13(21)2)26-15(4)23/h6-10,12-13,18-20H,11H2,1-5H3/t12-,13+,18+,19-,20-/m1/s1
InChIKeyWIAYPCJHBKOSLR-MPDKOHAMSA-N
MW377.44 g/mol
LogP2.25
Rot. Bonds5

About [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate

[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate (PubChem CID 11280349) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
PubChem CID11280349
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)N([C@H](C)c2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C20H27NO6/c1-12(17-9-7-6-8-10-17)21-11-18(25-14(3)22)20(27-16(5)24)19(13(21)2)26-15(4)23/h6-10,12-13,18-20H,11H2,1-5H3/t12-,13+,18+,19-,20-/m1/s1
InChIKeyWIAYPCJHBKOSLR-MPDKOHAMSA-N
XLogP2.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate with MolForge

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Related Compounds

[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate
CID 177139542
1-[3-methyl-4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 20769426
[5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate
CID 22417117
[(2R,3S,4S,6S)-3-acetyloxy-2-benzhydryl-6-methyloxan-4-yl] acetate
CID 10948955
methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86598925
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 138966686
(R)-phenyl-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 134930781
methyl (1R,3S,4S,6R)-6-acetyloxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86598926

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate (CID 11280349) is [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)N([C@H](C)c2ccccc2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
The InChIKey is WIAYPCJHBKOSLR-MPDKOHAMSA-N. The full InChI is InChI=1S/C20H27NO6/c1-12(17-9-7-6-8-10-17)21-11-18(25-14(3)22)20(27-16(5)24)19(13(21)2)26-15(4)23/h6-10,12-13,18-20H,11H2,1-5H3/t12-,13+,18+,19-,20-/m1/s1.
What are the key properties of [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate has a molecular weight of 377.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate is sourced from PubChem (CID 11280349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).