(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C20H21ClFNO4 — CID 164689679

IUPAC(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccc(F)cc2)CN(Cc2cccc(O)c2Cl)CC[C@@H]1O
InChIInChI=1S/C20H21ClFNO4/c21-18-14(2-1-3-16(18)24)11-23-9-8-17(25)20(12-23,19(26)27)10-13-4-6-15(22)7-5-13/h1-7,17,24-25H,8-12H2,(H,26,27)/t17-,20+/m0/s1
InChIKeyREALOGRYURIUNV-FXAWDEMLSA-N
MW393.84 g/mol
LogP3.07
Rot. Bonds5

About (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 164689679) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID164689679
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccc(F)cc2)CN(Cc2cccc(O)c2Cl)CC[C@@H]1O
InChIInChI=1S/C20H21ClFNO4/c21-18-14(2-1-3-16(18)24)11-23-9-8-17(25)20(12-23,19(26)27)10-13-4-6-15(22)7-5-13/h1-7,17,24-25H,8-12H2,(H,26,27)/t17-,20+/m0/s1
InChIKeyREALOGRYURIUNV-FXAWDEMLSA-N
XLogP3.07
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164697410
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164688392
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 164694592
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689840
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164698609
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689332
(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164689789

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 164689679) is (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(O)[C@]1(Cc2ccc(F)cc2)CN(Cc2cccc(O)c2Cl)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is REALOGRYURIUNV-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c21-18-14(2-1-3-16(18)24)11-23-9-8-17(25)20(12-23,19(26)27)10-13-4-6-15(22)7-5-13/h1-7,17,24-25H,8-12H2,(H,26,27)/t17-,20+/m0/s1.
What are the key properties of (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 393.84 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 164689679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).