(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid

C16H23NO4 — CID 167949979

IUPAC(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCOc1cc(CN2CCC[C@H](C(=O)O)[C@@H]2C)ccc1O
InChIInChI=1S/C16H23NO4/c1-3-21-15-9-12(6-7-14(15)18)10-17-8-4-5-13(11(17)2)16(19)20/h6-7,9,11,13,18H,3-5,8,10H2,1-2H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyZJRIMPLNVGVQPZ-AAEUAGOBSA-N
MW293.36 g/mol
LogP2.48
Rot. Bonds5

About (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 167949979) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID167949979
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCOc1cc(CN2CCC[C@H](C(=O)O)[C@@H]2C)ccc1O
InChIInChI=1S/C16H23NO4/c1-3-21-15-9-12(6-7-14(15)18)10-17-8-4-5-13(11(17)2)16(19)20/h6-7,9,11,13,18H,3-5,8,10H2,1-2H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyZJRIMPLNVGVQPZ-AAEUAGOBSA-N
XLogP2.48
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 783162
(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124655
ethyl (2R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-2-carboxylate
CID 40633764
(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124642
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2S,3S)-1-[(6-methoxynaphthalen-2-yl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124651
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol
CID 102677867
(2R,3R)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124962
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
2-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 28701059
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124631
(2R,3R)-1-[(4-cyclopropylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125097

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (CID 167949979) is (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is CCOc1cc(CN2CCC[C@H](C(=O)O)[C@@H]2C)ccc1O.
What is the InChIKey of (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is ZJRIMPLNVGVQPZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-21-15-9-12(6-7-14(15)18)10-17-8-4-5-13(11(17)2)16(19)20/h6-7,9,11,13,18H,3-5,8,10H2,1-2H3,(H,19,20)/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 167949979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).