(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid

C22H25NO6 — CID 163306733

IUPAC(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)COc1ccc(CN2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)cc1
InChIInChI=1S/C22H25NO6/c24-19-10-11-23(13-17-6-8-18(9-7-17)29-14-20(25)26)15-22(19,21(27)28)12-16-4-2-1-3-5-16/h1-9,19,24H,10-15H2,(H,25,26)(H,27,28)/t19-,22-/m1/s1
InChIKeyPANTXZYOCSTPMS-DENIHFKCSA-N
MW399.44 g/mol
LogP2.03
Rot. Bonds8

About (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 163306733) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID163306733
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)COc1ccc(CN2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)cc1
InChIInChI=1S/C22H25NO6/c24-19-10-11-23(13-17-6-8-18(9-7-17)29-14-20(25)26)15-22(19,21(27)28)12-16-4-2-1-3-5-16/h1-9,19,24H,10-15H2,(H,25,26)(H,27,28)/t19-,22-/m1/s1
InChIKeyPANTXZYOCSTPMS-DENIHFKCSA-N
XLogP2.03
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 164694563
2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
(3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322398
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135098096
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689679
(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 163305145
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 163306733) is (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(O)COc1ccc(CN2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)cc1.
What is the InChIKey of (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is PANTXZYOCSTPMS-DENIHFKCSA-N. The full InChI is InChI=1S/C22H25NO6/c24-19-10-11-23(13-17-6-8-18(9-7-17)29-14-20(25)26)15-22(19,21(27)28)12-16-4-2-1-3-5-16/h1-9,19,24H,10-15H2,(H,25,26)(H,27,28)/t19-,22-/m1/s1.
What are the key properties of (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 399.44 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 163306733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).