prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

C16H20FNO3 — CID 11011830

IUPACprop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1
InChIInChI=1S/C16H20FNO3/c1-2-9-21-16(20)18-8-7-15(13(10-18)11-19)12-3-5-14(17)6-4-12/h2-6,13,15,19H,1,7-11H2/t13-,15-/m1/s1
InChIKeyZCSPOTAUGLGORQ-UKRRQHHQSA-N
MW293.34 g/mol
LogP2.55
Rot. Bonds4

About prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 11011830) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID11011830
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nameprop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1
InChIInChI=1S/C16H20FNO3/c1-2-9-21-16(20)18-8-7-15(13(10-18)11-19)12-3-5-14(17)6-4-12/h2-6,13,15,19H,1,7-11H2/t13-,15-/m1/s1
InChIKeyZCSPOTAUGLGORQ-UKRRQHHQSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11729008
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
(3R,4R)-N-(4-fluorophenyl)-3-(hydroxymethyl)-N-methyl-4-phenylpiperidine-1-carboxamide
CID 126806042
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid
CID 101239584
prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 165416751
3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid
CID 141028358
1-[3-amino-4-(4-fluorophenyl)piperidin-1-yl]propan-1-one
CID 165441048
4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid
CID 101239578
2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid
CID 86594072
2-[2-[[(3R,4S)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10884767

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate (CID 11011830) is prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate is C=CCOC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1.
What is the InChIKey of prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is ZCSPOTAUGLGORQ-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-9-21-16(20)18-8-7-15(13(10-18)11-19)12-3-5-14(17)6-4-12/h2-6,13,15,19H,1,7-11H2/t13-,15-/m1/s1.
What are the key properties of prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 11011830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).