(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid

C21H24FNO5 — CID 134710795

IUPAC(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCOc1ccc(CN2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1OCc1cccc(F)c1
InChIInChI=1S/C21H24FNO5/c1-27-19-6-5-14(11-23-8-7-18(24)17(12-23)21(25)26)10-20(19)28-13-15-3-2-4-16(22)9-15/h2-6,9-10,17-18,24H,7-8,11-13H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyOPNNQPUDXVWJEB-ZWKOTPCHSA-N
MW389.42 g/mol
LogP2.68
Rot. Bonds7

About (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 134710795) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID134710795
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCOc1ccc(CN2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1OCc1cccc(F)c1
InChIInChI=1S/C21H24FNO5/c1-27-19-6-5-14(11-23-8-7-18(24)17(12-23)21(25)26)10-20(19)28-13-15-3-2-4-16(22)9-15/h2-6,9-10,17-18,24H,7-8,11-13H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyOPNNQPUDXVWJEB-ZWKOTPCHSA-N
XLogP2.68
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134702196
(3aS,6aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598668
(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691677
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337487
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
(3S,4S)-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 129393398
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598522

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 134710795) is (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid is COc1ccc(CN2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1OCc1cccc(F)c1.
What is the InChIKey of (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is OPNNQPUDXVWJEB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-27-19-6-5-14(11-23-8-7-18(24)17(12-23)21(25)26)10-20(19)28-13-15-3-2-4-16(22)9-15/h2-6,9-10,17-18,24H,7-8,11-13H2,1H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 389.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 134710795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).