(3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C23H31FN2O4 — CID 164691120

IUPAC(3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(C1CCC1)N1CCC(N2CC[C@H](O)[C@](Cc3cccc(F)c3)(C(=O)O)C2)CC1
InChIInChI=1S/C23H31FN2O4/c24-18-6-1-3-16(13-18)14-23(22(29)30)15-26(12-9-20(23)27)19-7-10-25(11-8-19)21(28)17-4-2-5-17/h1,3,6,13,17,19-20,27H,2,4-5,7-12,14-15H2,(H,29,30)/t20-,23+/m0/s1
InChIKeyJAJLAAIDPDFTJI-NZQKXSOJSA-N
MW418.51 g/mol
LogP2.30
Rot. Bonds5

About (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 164691120) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID164691120
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name(3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(C1CCC1)N1CCC(N2CC[C@H](O)[C@](Cc3cccc(F)c3)(C(=O)O)C2)CC1
InChIInChI=1S/C23H31FN2O4/c24-18-6-1-3-16(13-18)14-23(22(29)30)15-26(12-9-20(23)27)19-7-10-25(11-8-19)21(28)17-4-2-5-17/h1,3,6,13,17,19-20,27H,2,4-5,7-12,14-15H2,(H,29,30)/t20-,23+/m0/s1
InChIKeyJAJLAAIDPDFTJI-NZQKXSOJSA-N
XLogP2.30
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 163308663
(3R,4R)-1-(6-aminopyridine-2-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322666
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
CID 171707885
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid
CID 171316833
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171710503
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250770
(2R)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250771
(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171711374
(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164698609
1-[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349333

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 164691120) is (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(C1CCC1)N1CCC(N2CC[C@H](O)[C@](Cc3cccc(F)c3)(C(=O)O)C2)CC1.
What is the InChIKey of (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is JAJLAAIDPDFTJI-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H31FN2O4/c24-18-6-1-3-16(13-18)14-23(22(29)30)15-26(12-9-20(23)27)19-7-10-25(11-8-19)21(28)17-4-2-5-17/h1,3,6,13,17,19-20,27H,2,4-5,7-12,14-15H2,(H,29,30)/t20-,23+/m0/s1.
What are the key properties of (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 418.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 164691120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).