2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid

C9H11FN2O4 — CID 70845900

IUPAC2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(N2CC[C@H](O)[C@H](F)C2)n1
InChIInChI=1S/C9H11FN2O4/c10-5-3-12(2-1-7(5)13)9-11-6(4-16-9)8(14)15/h4-5,7,13H,1-3H2,(H,14,15)/t5-,7+/m1/s1
InChIKeyCIRMNMLETJLJJV-VDTYLAMSSA-N
MW230.19 g/mol
LogP0.28
Rot. Bonds2

About 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid

2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 70845900) has the molecular formula C9H11FN2O4 and a molecular weight of 230.19 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID70845900
Molecular FormulaC9H11FN2O4
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Name2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(N2CC[C@H](O)[C@H](F)C2)n1
InChIInChI=1S/C9H11FN2O4/c10-5-3-12(2-1-7(5)13)9-11-6(4-16-9)8(14)15/h4-5,7,13H,1-3H2,(H,14,15)/t5-,7+/m1/s1
InChIKeyCIRMNMLETJLJJV-VDTYLAMSSA-N
XLogP0.28
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(4-hydroxy-1,4'-bipiperidin-1'-yl)-1,3-oxazole-4-carboxylate
CID 70704972
Ethyl 2-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]-1,3-oxazole-4-carboxylate
CID 70705639
2-(Dimethylamino)-1,3-oxazole-4-carboxylicacid
CID 83872845
2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 70845898
2-(4-Fluoropiperidin-1-yl)-1,3-oxazole-4-carboxylic acid
CID 70845901
(3R,4S)-3-fluoro-1-[4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 70845994
2-(3,3-Difluoropiperidin-1-yl)-1,3-oxazole-4-carboxylic acid
CID 70955000
2-[(3R,4S)-3-fluoro-4-nitrosopiperidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 89049343
Ethyl 2-(3,3-difluoropiperidin-1-yl)-1,3-oxazole-4-carboxylate
CID 90291471
Ethyl 2-(4-fluoropiperidin-1-yl)-1,3-oxazole-4-carboxylate
CID 90291522
ethyl 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylate
CID 90291561
1-[4-(Trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304446

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid (CID 70845900) is 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(N2CC[C@H](O)[C@H](F)C2)n1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is CIRMNMLETJLJJV-VDTYLAMSSA-N. The full InChI is InChI=1S/C9H11FN2O4/c10-5-3-12(2-1-7(5)13)9-11-6(4-16-9)8(14)15/h4-5,7,13H,1-3H2,(H,14,15)/t5-,7+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid?
2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 230.19 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 70845900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).