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

C20H27NO6 — CID 11268920

IUPAC[(3R,4S,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-LOAVNOHISA-N
MW377.44 g/mol
LogP2.25
Rot. Bonds5

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate (PubChem CID 11268920) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
PubChem CID11268920
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name[(3R,4S,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-LOAVNOHISA-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 [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate with MolForge

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Related Compounds

1-Benzyl-4-propionyloxypiperidine
CID 11959669
3,4-Piperidinediol, 1,3-dimethyl-6-(2-fluorophenyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051064
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051066
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride(3-alpha,4-alpha,6-alpha)-
CID 3051068
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-alpha)-
CID 3051070
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-alpha)-
CID 3051072
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051076
3,4-Piperidinediol, 1,3-dimethyl-6-(4-methoxyphenyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051078
3,4-Piperidinediol, 6-(2-chlorophenyl)-1,3-dimethyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051080
1-Benzylpiperidin-4-yl acetate
CID 11959668
[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate
CID 134942194
(r)-4-Methyl-5-phenyl-morpholin-2-one
CID 15743211

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate (CID 11268920) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
The canonical SMILES for [(3R,4S,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 [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
The InChIKey is WIAYPCJHBKOSLR-LOAVNOHISA-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 [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate?
[(3R,4S,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 [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate is sourced from PubChem (CID 11268920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).