(E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid

C18H20FNO3 — CID 68906980

IUPAC(E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)O)CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-2-4-17(21)20-15(11-12-18(22)23)5-3-6-16(20)13-7-9-14(19)10-8-13/h2,7-12,15-16H,1,3-6H2,(H,22,23)/b12-11+/t15-,16+/m1/s1
InChIKeySLRNTGKZRJDZMC-OEPMCUGXSA-N
MW317.36 g/mol
LogP3.46
Rot. Bonds5

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

(E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid (PubChem CID 68906980) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is (E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid
PubChem CID68906980
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name(E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)O)CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-2-4-17(21)20-15(11-12-18(22)23)5-3-6-16(20)13-7-9-14(19)10-8-13/h2,7-12,15-16H,1,3-6H2,(H,22,23)/b12-11+/t15-,16+/m1/s1
InChIKeySLRNTGKZRJDZMC-OEPMCUGXSA-N
XLogP3.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate
CID 91157381
(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
(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 69073889
methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate
CID 67461396
1-[2-(4-fluorophenyl)-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one
CID 58122434
3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal
CID 87679938
2-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]ethanone;hydrochloride
CID 119338691
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
CID 141172728
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119699976
5-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 99788500

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid (CID 68906980) is (E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid is C=CCC(=O)N1[C@@H](/C=C/C(=O)O)CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid?
The InChIKey is SLRNTGKZRJDZMC-OEPMCUGXSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-2-4-17(21)20-15(11-12-18(22)23)5-3-6-16(20)13-7-9-14(19)10-8-13/h2,7-12,15-16H,1,3-6H2,(H,22,23)/b12-11+/t15-,16+/m1/s1.
What are the key properties of (E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid?
(E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid has a molecular weight of 317.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 68906980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).