(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid

C16H23NO4 — CID 135099672

IUPAC(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCCc1ccccc1OCCN1CC[C@H](O)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H23NO4/c1-2-12-5-3-4-6-15(12)21-10-9-17-8-7-14(18)13(11-17)16(19)20/h3-6,13-14,18H,2,7-11H2,1H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyIGDJMGPHKGHFOR-KBPBESRZSA-N
MW293.36 g/mol
LogP1.40
Rot. Bonds6

About (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135099672) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135099672
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCCc1ccccc1OCCN1CC[C@H](O)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H23NO4/c1-2-12-5-3-4-6-15(12)21-10-9-17-8-7-14(18)13(11-17)16(19)20/h3-6,13-14,18H,2,7-11H2,1H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyIGDJMGPHKGHFOR-KBPBESRZSA-N
XLogP1.40
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-ethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359827
1-[3-(2-ethylphenoxy)propyl]piperidin-4-ol
CID 39363366
(3aR,6aS)-2-[2-(2-ethylphenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138809274
(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134695436
(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 135107489
1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79369952
(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 94918445
1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904523
1-[3-(2-ethylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2934051
(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol
CID 86795938
2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63608700
(3R)-3-(1-ethylimidazol-2-yl)-1-[2-(2-ethylphenoxy)ethyl]piperidine
CID 97134256

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid (CID 135099672) is (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid is CCc1ccccc1OCCN1CC[C@H](O)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is IGDJMGPHKGHFOR-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-12-5-3-4-6-15(12)21-10-9-17-8-7-14(18)13(11-17)16(19)20/h3-6,13-14,18H,2,7-11H2,1H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135099672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).