(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol

C16H23NO3 — CID 157011117

IUPAC(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
SMILESCOc1ccccc1/C=C/CN1CC[C@H](O)[C@H](CO)C1
InChIInChI=1S/C16H23NO3/c1-20-16-7-3-2-5-13(16)6-4-9-17-10-8-15(19)14(11-17)12-18/h2-7,14-15,18-19H,8-12H2,1H3/b6-4+/t14-,15-/m0/s1
InChIKeyNJFSHRIZVBIWOQ-PGXISHIXSA-N
MW277.36 g/mol
LogP1.38
Rot. Bonds5

About (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol

(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol (PubChem CID 157011117) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
PubChem CID157011117
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
SMILESCOc1ccccc1/C=C/CN1CC[C@H](O)[C@H](CO)C1
InChIInChI=1S/C16H23NO3/c1-20-16-7-3-2-5-13(16)6-4-9-17-10-8-15(19)14(11-17)12-18/h2-7,14-15,18-19H,8-12H2,1H3/b6-4+/t14-,15-/m0/s1
InChIKeyNJFSHRIZVBIWOQ-PGXISHIXSA-N
XLogP1.38
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
CID 129487837
(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidine-3-carboxamide
CID 30981483
[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-2-yl]methanol
CID 6293793
4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methylpiperazine-2-carboxylic acid
CID 56704200
(2R)-1-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azetidin-3-yl]-2-methylpiperidine
CID 95707927
1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781433
5-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 167968274
(3aR,5R,6R,7aS)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672073
(3aR,5R,6R,7aS)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645795
(9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95140890
1-ethyl-3-[(2-methoxyphenyl)methyl]piperidin-4-ol
CID 110540222
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 51723799

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol?
The IUPAC name of (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol (CID 157011117) is (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol?
The canonical SMILES for (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol is COc1ccccc1/C=C/CN1CC[C@H](O)[C@H](CO)C1.
What is the InChIKey of (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol?
The InChIKey is NJFSHRIZVBIWOQ-PGXISHIXSA-N. The full InChI is InChI=1S/C16H23NO3/c1-20-16-7-3-2-5-13(16)6-4-9-17-10-8-15(19)14(11-17)12-18/h2-7,14-15,18-19H,8-12H2,1H3/b6-4+/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol?
(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol has a molecular weight of 277.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol is sourced from PubChem (CID 157011117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).