[(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate

C20H27NO4 — CID 139118058

IUPAC[(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate
SMILESC=CC[C@@H]1[C@@H](OC(=O)C(C)(C)C)CCC(=O)N1OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-5-9-16-17(25-19(23)20(2,3)4)12-13-18(22)21(16)24-14-15-10-7-6-8-11-15/h5-8,10-11,16-17H,1,9,12-14H2,2-4H3/t16-,17+/m1/s1
InChIKeyPAXJFHNCKLAKFH-SJORKVTESA-N
MW345.44 g/mol
LogP3.64
Rot. Bonds6

About [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate

[(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 139118058) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate
PubChem CID139118058
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate
SMILESC=CC[C@@H]1[C@@H](OC(=O)C(C)(C)C)CCC(=O)N1OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-5-9-16-17(25-19(23)20(2,3)4)12-13-18(22)21(16)24-14-15-10-7-6-8-11-15/h5-8,10-11,16-17H,1,9,12-14H2,2-4H3/t16-,17+/m1/s1
InChIKeyPAXJFHNCKLAKFH-SJORKVTESA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate (CID 139118058) is [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate is C=CC[C@@H]1[C@@H](OC(=O)C(C)(C)C)CCC(=O)N1OCc1ccccc1.
What is the InChIKey of [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is PAXJFHNCKLAKFH-SJORKVTESA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-9-16-17(25-19(23)20(2,3)4)12-13-18(22)21(16)24-14-15-10-7-6-8-11-15/h5-8,10-11,16-17H,1,9,12-14H2,2-4H3/t16-,17+/m1/s1.
What are the key properties of [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate?
[(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 345.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-6-oxo-1-phenylmethoxy-2-prop-2-enylpiperidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139118058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).