(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid

C10H12F2N2O4 — CID 141283133

IUPAC(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1C(F)F
InChIInChI=1S/C10H12F2N2O4/c11-9(12)6-3-5(1-2-14(6)10(16)17)7-4-8(15)13-18-7/h4-6,9H,1-3H2,(H,13,15)(H,16,17)/t5-,6+/m0/s1
InChIKeyBPGSIVUIHDPENK-NTSWFWBYSA-N
MW262.21 g/mol
LogP1.46
Rot. Bonds2

About (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid

(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 141283133) has the molecular formula C10H12F2N2O4 and a molecular weight of 262.21 g/mol. Its IUPAC name is (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
PubChem CID141283133
Molecular FormulaC10H12F2N2O4
Molecular Weight262.21 g/mol
Exact Mass262.08
IUPAC Name(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1C(F)F
InChIInChI=1S/C10H12F2N2O4/c11-9(12)6-3-5(1-2-14(6)10(16)17)7-4-8(15)13-18-7/h4-6,9H,1-3H2,(H,13,15)(H,16,17)/t5-,6+/m0/s1
InChIKeyBPGSIVUIHDPENK-NTSWFWBYSA-N
XLogP1.46
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2S,4S)-2-(difluoromethyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 123648431
(2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283100
4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid
CID 66732486
(2R,4S)-2-(2,4-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283094
(2R,4R)-4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 141283127
(2R,4R)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283089
(2S,4R)-2-[(2,6-difluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283137
(2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283139
methyl (2S,4R)-2-methyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 68503801
(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283158
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 66978701
(2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283067

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (CID 141283133) is (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is O=C(O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1C(F)F.
What is the InChIKey of (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is BPGSIVUIHDPENK-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H12F2N2O4/c11-9(12)6-3-5(1-2-14(6)10(16)17)7-4-8(15)13-18-7/h4-6,9H,1-3H2,(H,13,15)(H,16,17)/t5-,6+/m0/s1.
What are the key properties of (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 262.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 141283133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).