(3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid

C20H23NO5 — CID 166314997

IUPAC(3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2ccccc2)ccc1CN1CC[C@](O)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C20H23NO5/c1-26-17-11-15(14-5-3-2-4-6-14)7-8-16(17)12-21-10-9-20(25,19(23)24)18(22)13-21/h2-8,11,18,22,25H,9-10,12-13H2,1H3,(H,23,24)/t18-,20+/m0/s1
InChIKeyASDTVIONRXQCDB-AZUAARDMSA-N
MW357.41 g/mol
LogP1.74
Rot. Bonds5

About (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid

(3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 166314997) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID166314997
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2ccccc2)ccc1CN1CC[C@](O)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C20H23NO5/c1-26-17-11-15(14-5-3-2-4-6-14)7-8-16(17)12-21-10-9-20(25,19(23)24)18(22)13-21/h2-8,11,18,22,25H,9-10,12-13H2,1H3,(H,23,24)/t18-,20+/m0/s1
InChIKeyASDTVIONRXQCDB-AZUAARDMSA-N
XLogP1.74
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 75501255
[1-[(2-methoxy-4-phenylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780442
2-(2-methoxy-4-phenylphenyl)acetic acid
CID 23503476
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
(2-hydroxy-5-oxopyrrolidin-1-yl) 4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carboxylate
CID 123643916
2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 74239322
4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509709
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 155918422
(3R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135092042
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide
CID 72723897
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid (CID 166314997) is (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(-c2ccccc2)ccc1CN1CC[C@](O)(C(=O)O)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is ASDTVIONRXQCDB-AZUAARDMSA-N. The full InChI is InChI=1S/C20H23NO5/c1-26-17-11-15(14-5-3-2-4-6-14)7-8-16(17)12-21-10-9-20(25,19(23)24)18(22)13-21/h2-8,11,18,22,25H,9-10,12-13H2,1H3,(H,23,24)/t18-,20+/m0/s1.
What are the key properties of (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
(3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dihydroxy-1-[(2-methoxy-4-phenylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 166314997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).