(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C21H23ClFNO4 — CID 164689789

IUPAC(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(Cc3ccc(Cl)cc3F)CC[C@H]2O)c1
InChIInChI=1S/C21H23ClFNO4/c1-28-17-4-2-3-14(9-17)11-21(20(26)27)13-24(8-7-19(21)25)12-15-5-6-16(22)10-18(15)23/h2-6,9-10,19,25H,7-8,11-13H2,1H3,(H,26,27)/t19-,21-/m1/s1
InChIKeySJUFRQHMNLPQJV-TZIWHRDSSA-N
MW407.87 g/mol
LogP3.37
Rot. Bonds6

About (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 164689789) has the molecular formula C21H23ClFNO4 and a molecular weight of 407.87 g/mol. Its IUPAC name is (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID164689789
Molecular FormulaC21H23ClFNO4
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(Cc3ccc(Cl)cc3F)CC[C@H]2O)c1
InChIInChI=1S/C21H23ClFNO4/c1-28-17-4-2-3-14(9-17)11-21(20(26)27)13-24(8-7-19(21)25)12-15-5-6-16(22)10-18(15)23/h2-6,9-10,19,25H,7-8,11-13H2,1H3,(H,26,27)/t19-,21-/m1/s1
InChIKeySJUFRQHMNLPQJV-TZIWHRDSSA-N
XLogP3.37
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164690546
(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164696807
(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 163305145
(3R,4R)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164695836
(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164698646
(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 164698328
(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166614694
(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689679
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164695824

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 164689789) is (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cccc(C[C@@]2(C(=O)O)CN(Cc3ccc(Cl)cc3F)CC[C@H]2O)c1.
What is the InChIKey of (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SJUFRQHMNLPQJV-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H23ClFNO4/c1-28-17-4-2-3-14(9-17)11-21(20(26)27)13-24(8-7-19(21)25)12-15-5-6-16(22)10-18(15)23/h2-6,9-10,19,25H,7-8,11-13H2,1H3,(H,26,27)/t19-,21-/m1/s1.
What are the key properties of (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 407.87 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164689789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).