methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate

C16H20FNO3 — CID 129399684

IUPACmethyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)CCCN1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H20FNO3/c1-21-16(20)15-14(19)5-3-11-18(15)10-2-4-12-6-8-13(17)9-7-12/h2,4,6-9,14-15,19H,3,5,10-11H2,1H3/b4-2+/t14-,15+/m1/s1
InChIKeyGNPIIJANHDIJPC-KPDCFJMOSA-N
MW293.34 g/mol
LogP1.84
Rot. Bonds4

About methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate

methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate (PubChem CID 129399684) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate
PubChem CID129399684
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)CCCN1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H20FNO3/c1-21-16(20)15-14(19)5-3-11-18(15)10-2-4-12-6-8-13(17)9-7-12/h2,4,6-9,14-15,19H,3,5,10-11H2,1H3/b4-2+/t14-,15+/m1/s1
InChIKeyGNPIIJANHDIJPC-KPDCFJMOSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122036670
methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99828506
1-[1-[3-(4-fluorophenyl)prop-2-enyl]piperidin-2-yl]ethanol
CID 91941500
methyl (2R,3S)-1-(2,2-dimethylpropyl)-3-hydroxypiperidine-2-carboxylate
CID 139572605
methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate
CID 129393431
ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
CID 51636179
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
(2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 14819947
(2R)-1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122038301
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate
CID 71969468
3-(ethoxymethyl)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine
CID 122158319

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate (CID 129399684) is methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate is COC(=O)[C@@H]1[C@H](O)CCCN1C/C=C/c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate?
The InChIKey is GNPIIJANHDIJPC-KPDCFJMOSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-21-16(20)15-14(19)5-3-11-18(15)10-2-4-12-6-8-13(17)9-7-12/h2,4,6-9,14-15,19H,3,5,10-11H2,1H3/b4-2+/t14-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate?
methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 129399684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).