(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid

C19H28FNO7 — CID 171316833

IUPAC(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid
SMILESCOCCOCCN1CC[C@@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1.O=CO
InChIInChI=1S/C18H26FNO5.CH2O2/c1-24-9-10-25-8-7-20-6-5-16(21)18(13-20,17(22)23)12-14-3-2-4-15(19)11-14;2-1-3/h2-4,11,16,21H,5-10,12-13H2,1H3,(H,22,23);1H,(H,2,3)/t16-,18-;/m1./s1
InChIKeyDLSHZXAWEASLSB-PHJLCXHGSA-N
MW401.43 g/mol
LogP0.87
Rot. Bonds9

About (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid

(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid (PubChem CID 171316833) has the molecular formula C19H28FNO7 and a molecular weight of 401.43 g/mol. Its IUPAC name is (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid
PubChem CID171316833
Molecular FormulaC19H28FNO7
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid
SMILESCOCCOCCN1CC[C@@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1.O=CO
InChIInChI=1S/C18H26FNO5.CH2O2/c1-24-9-10-25-8-7-20-6-5-16(21)18(13-20,17(22)23)12-14-3-2-4-15(19)11-14;2-1-3/h2-4,11,16,21H,5-10,12-13H2,1H3,(H,22,23);1H,(H,2,3)/t16-,18-;/m1./s1
InChIKeyDLSHZXAWEASLSB-PHJLCXHGSA-N
XLogP0.87
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid
CID 164694461
(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164698609
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
CID 171707885
(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171711374
(3R,4R)-1-(6-aminopyridine-2-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322666
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 164690019
(3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322398
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171710503
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid
CID 154916066
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(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,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid (CID 171316833) is (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid is COCCOCCN1CC[C@@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1.O=CO.
What is the InChIKey of (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid?
The InChIKey is DLSHZXAWEASLSB-PHJLCXHGSA-N. The full InChI is InChI=1S/C18H26FNO5.CH2O2/c1-24-9-10-25-8-7-20-6-5-16(21)18(13-20,17(22)23)12-14-3-2-4-15(19)11-14;2-1-3/h2-4,11,16,21H,5-10,12-13H2,1H3,(H,22,23);1H,(H,2,3)/t16-,18-;/m1./s1.
What are the key properties of (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid?
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid has a molecular weight of 401.43 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 171316833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).