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

C19H22FNO3 — CID 91157381

IUPACmethyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](C=CC(=O)OC)CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3/c1-3-5-18(22)21-16(12-13-19(23)24-2)6-4-7-17(21)14-8-10-15(20)11-9-14/h3,8-13,16-17H,1,4-7H2,2H3/t16-,17+/m1/s1
InChIKeyRESUTTDWCIDNOC-SJORKVTESA-N
MW331.39 g/mol
LogP3.55
Rot. Bonds5

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

methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate (PubChem CID 91157381) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate
PubChem CID91157381
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Namemethyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](C=CC(=O)OC)CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3/c1-3-5-18(22)21-16(12-13-19(23)24-2)6-4-7-17(21)14-8-10-15(20)11-9-14/h3,8-13,16-17H,1,4-7H2,2H3/t16-,17+/m1/s1
InChIKeyRESUTTDWCIDNOC-SJORKVTESA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.55
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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Related Compounds

methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate
CID 67463810
(E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid
CID 68906980
methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate
CID 67461396
methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate
CID 67461500
(E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 69074298
(E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 68907160
1-[2-(4-fluorophenyl)-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one
CID 58122434
(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 69073889
3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal
CID 87679938
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
5-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 99788500
4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
CID 141172728

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate (CID 91157381) is methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate is C=CCC(=O)N1[C@@H](C=CC(=O)OC)CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate?
The InChIKey is RESUTTDWCIDNOC-SJORKVTESA-N. The full InChI is InChI=1S/C19H22FNO3/c1-3-5-18(22)21-16(12-13-19(23)24-2)6-4-7-17(21)14-8-10-15(20)11-9-14/h3,8-13,16-17H,1,4-7H2,2H3/t16-,17+/m1/s1.
What are the key properties of methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate?
methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate has a molecular weight of 331.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 91157381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).