methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate

C20H25NO3 — CID 101181673

IUPACmethyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate
SMILESC=CCCN1[C@H](c2ccccc2)CC(=O)[C@H](C)[C@@H]1/C=C/C(=O)OC
InChIInChI=1S/C20H25NO3/c1-4-5-13-21-17(11-12-20(23)24-3)15(2)19(22)14-18(21)16-9-7-6-8-10-16/h4,6-12,15,17-18H,1,5,13-14H2,2-3H3/b12-11+/t15-,17+,18+/m1/s1
InChIKeyAZVLEDQTYGVVNM-FUVLYEJUSA-N
MW327.42 g/mol
LogP3.31
Rot. Bonds6

About methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate

methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate (PubChem CID 101181673) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate
PubChem CID101181673
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate
SMILESC=CCCN1[C@H](c2ccccc2)CC(=O)[C@H](C)[C@@H]1/C=C/C(=O)OC
InChIInChI=1S/C20H25NO3/c1-4-5-13-21-17(11-12-20(23)24-3)15(2)19(22)14-18(21)16-9-7-6-8-10-16/h4,6-12,15,17-18H,1,5,13-14H2,2-3H3/b12-11+/t15-,17+,18+/m1/s1
InChIKeyAZVLEDQTYGVVNM-FUVLYEJUSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate (CID 101181673) is methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate is C=CCCN1[C@H](c2ccccc2)CC(=O)[C@H](C)[C@@H]1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate?
The InChIKey is AZVLEDQTYGVVNM-FUVLYEJUSA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-5-13-21-17(11-12-20(23)24-3)15(2)19(22)14-18(21)16-9-7-6-8-10-16/h4,6-12,15,17-18H,1,5,13-14H2,2-3H3/b12-11+/t15-,17+,18+/m1/s1.
What are the key properties of methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate has a molecular weight of 327.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3R,6S)-1-but-3-enyl-3-methyl-4-oxo-6-phenylpiperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 101181673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).