methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate

C21H25NO7 — CID 11143897

IUPACmethyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@]1(CCC(C)=O)CN(C(=O)[C@@H](OC(C)=O)c2ccccc2)CCC1=O
InChIInChI=1S/C21H25NO7/c1-14(23)9-11-21(20(27)28-3)13-22(12-10-17(21)25)19(26)18(29-15(2)24)16-7-5-4-6-8-16/h4-8,18H,9-13H2,1-3H3/t18-,21-/m0/s1
InChIKeyVJVKFSANZHUYRH-RXVVDRJESA-N
MW403.43 g/mol
LogP1.62
Rot. Bonds7

About methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate

methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate (PubChem CID 11143897) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
PubChem CID11143897
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namemethyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@]1(CCC(C)=O)CN(C(=O)[C@@H](OC(C)=O)c2ccccc2)CCC1=O
InChIInChI=1S/C21H25NO7/c1-14(23)9-11-21(20(27)28-3)13-22(12-10-17(21)25)19(26)18(29-15(2)24)16-7-5-4-6-8-16/h4-8,18H,9-13H2,1-3H3/t18-,21-/m0/s1
InChIKeyVJVKFSANZHUYRH-RXVVDRJESA-N
XLogP1.62
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate (CID 11143897) is methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate is COC(=O)[C@@]1(CCC(C)=O)CN(C(=O)[C@@H](OC(C)=O)c2ccccc2)CCC1=O.
What is the InChIKey of methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate?
The InChIKey is VJVKFSANZHUYRH-RXVVDRJESA-N. The full InChI is InChI=1S/C21H25NO7/c1-14(23)9-11-21(20(27)28-3)13-22(12-10-17(21)25)19(26)18(29-15(2)24)16-7-5-4-6-8-16/h4-8,18H,9-13H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate?
methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(2S)-2-acetyloxy-2-phenylacetyl]-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate is sourced from PubChem (CID 11143897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).