methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate

C20H25NO6 — CID 134918626

IUPACmethyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H](OC(C)=O)[C@H](COC(C)=O)N1Cc1ccccc1
InChIInChI=1S/C20H25NO6/c1-14(22)26-13-18-19(27-15(2)23)10-9-17(11-20(24)25-3)21(18)12-16-7-5-4-6-8-16/h4-8,11,18-19H,9-10,12-13H2,1-3H3/b17-11+/t18-,19-/m0/s1
InChIKeyOSARCJBWYMCTBL-GFLCFMILSA-N
MW375.42 g/mol
LogP2.20
Rot. Bonds6

About methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate

methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate (PubChem CID 134918626) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate
PubChem CID134918626
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Namemethyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H](OC(C)=O)[C@H](COC(C)=O)N1Cc1ccccc1
InChIInChI=1S/C20H25NO6/c1-14(22)26-13-18-19(27-15(2)23)10-9-17(11-20(24)25-3)21(18)12-16-7-5-4-6-8-16/h4-8,11,18-19H,9-10,12-13H2,1-3H3/b17-11+/t18-,19-/m0/s1
InChIKeyOSARCJBWYMCTBL-GFLCFMILSA-N
XLogP2.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1-Phenylethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 2851262
2-(N-Benzyl-N-methylamino)ethyl 3-amino-2-butenoate
CID 12529188
dimethyl 1-[(1S)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835103
4-[Benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977280
4-[Methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977292
diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44549822
3-morpholin-4-yl-2-(2-phenylethyl)-2H-furan-5-one
CID 85997078
3-(diethylamino)-2-(2-phenylethyl)-2H-furan-5-one
CID 85997085
6,7a-dimethyl-5-phenyl-5,6,7,7a-tetrahydrofuro[2,3-c]pyridin-2(4H)-one
CID 3065392
2-(N-Methylbenzylamino)ethyl 3-aminobut-2-enoate
CID 10332264
2-[Benzyl(methyl)amino]ethyl 3-aminobut-2-enoate
CID 53423385
dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835081

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate (CID 134918626) is methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate is COC(=O)/C=C1\CC[C@H](OC(C)=O)[C@H](COC(C)=O)N1Cc1ccccc1.
What is the InChIKey of methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate?
The InChIKey is OSARCJBWYMCTBL-GFLCFMILSA-N. The full InChI is InChI=1S/C20H25NO6/c1-14(22)26-13-18-19(27-15(2)23)10-9-17(11-20(24)25-3)21(18)12-16-7-5-4-6-8-16/h4-8,11,18-19H,9-10,12-13H2,1-3H3/b17-11+/t18-,19-/m0/s1.
What are the key properties of methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate?
methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate has a molecular weight of 375.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(5S,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate is sourced from PubChem (CID 134918626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).