methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate

C19H21F2NO3 — CID 67463810

IUPACmethyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](/C=C\C(=O)OC)CCC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2NO3/c1-3-5-18(23)22-14(9-11-19(24)25-2)6-4-7-17(22)13-8-10-15(20)16(21)12-13/h3,8-12,14,17H,1,4-7H2,2H3/b11-9-/t14-,17+/m1/s1
InChIKeyROERDRIXMYEBSZ-IBFHOGNFSA-N
MW349.38 g/mol
LogP3.69
Rot. Bonds5

About methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate

methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate (PubChem CID 67463810) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate
PubChem CID67463810
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namemethyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](/C=C\C(=O)OC)CCC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2NO3/c1-3-5-18(23)22-14(9-11-19(24)25-2)6-4-7-17(22)13-8-10-15(20)16(21)12-13/h3,8-12,14,17H,1,4-7H2,2H3/b11-9-/t14-,17+/m1/s1
InChIKeyROERDRIXMYEBSZ-IBFHOGNFSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate (CID 67463810) is methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate is C=CCC(=O)N1[C@@H](/C=C\C(=O)OC)CCC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate?
The InChIKey is ROERDRIXMYEBSZ-IBFHOGNFSA-N. The full InChI is InChI=1S/C19H21F2NO3/c1-3-5-18(23)22-14(9-11-19(24)25-2)6-4-7-17(22)13-8-10-15(20)16(21)12-13/h3,8-12,14,17H,1,4-7H2,2H3/b11-9-/t14-,17+/m1/s1.
What are the key properties of methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate?
methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate has a molecular weight of 349.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 67463810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).