(3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide

C16H19FN3O2+ — CID 8544160

IUPAC(3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](Cc2ncc(-c3ccc(F)cc3)o2)C1
InChIInChI=1S/C16H18FN3O2/c17-13-5-3-11(4-6-13)14-8-19-15(22-14)10-20-7-1-2-12(9-20)16(18)21/h3-6,8,12H,1-2,7,9-10H2,(H2,18,21)/p+1/t12-/m0/s1
InChIKeyXMWVQCXENMLORD-LBPRGKRZSA-O
MW304.34 g/mol
LogP0.76
Rot. Bonds4

About (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide

(3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide (PubChem CID 8544160) has the molecular formula C16H19FN3O2+ and a molecular weight of 304.34 g/mol. Its IUPAC name is (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide
PubChem CID8544160
Molecular FormulaC16H19FN3O2+
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name(3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](Cc2ncc(-c3ccc(F)cc3)o2)C1
InChIInChI=1S/C16H18FN3O2/c17-13-5-3-11(4-6-13)14-8-19-15(22-14)10-20-7-1-2-12(9-20)16(18)21/h3-6,8,12H,1-2,7,9-10H2,(H2,18,21)/p+1/t12-/m0/s1
InChIKeyXMWVQCXENMLORD-LBPRGKRZSA-O
XLogP0.76
TPSA73.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 8557110
(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
(3R)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidine-3-carboxylic acid
CID 125149368
1-[5-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-pyridinyl]piperidine-3-carboxamide
CID 55700978
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
1-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-3-carboxylic acid
CID 119136265
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 9028352
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 9388353
(3S)-1-(naphthalen-2-ylmethyl)piperidin-1-ium-3-carboxamide
CID 6938276
(5-phenyl-1,3-oxazol-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 46660959
N-[1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]ethyl]cyclobutanecarboxamide
CID 110660785
(2S,4R)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95141474

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide (CID 8544160) is (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@H]1CCC[NH+](Cc2ncc(-c3ccc(F)cc3)o2)C1.
What is the InChIKey of (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is XMWVQCXENMLORD-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H18FN3O2/c17-13-5-3-11(4-6-13)14-8-19-15(22-14)10-20-7-1-2-12(9-20)16(18)21/h3-6,8,12H,1-2,7,9-10H2,(H2,18,21)/p+1/t12-/m0/s1.
What are the key properties of (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 304.34 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8544160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).