(3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide

C13H18FN2O+ — CID 6938400

IUPAC(3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](Cc2cccc(F)c2)C1
InChIInChI=1S/C13H17FN2O/c14-12-5-1-3-10(7-12)8-16-6-2-4-11(9-16)13(15)17/h1,3,5,7,11H,2,4,6,8-9H2,(H2,15,17)/p+1/t11-/m1/s1
InChIKeyJNGFKCAUKGFJLP-LLVKDONJSA-O
MW237.30 g/mol
LogP0.11
Rot. Bonds3

About (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide

(3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide (PubChem CID 6938400) has the molecular formula C13H18FN2O+ and a molecular weight of 237.30 g/mol. Its IUPAC name is (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide
PubChem CID6938400
Molecular FormulaC13H18FN2O+
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](Cc2cccc(F)c2)C1
InChIInChI=1S/C13H17FN2O/c14-12-5-1-3-10(7-12)8-16-6-2-4-11(9-16)13(15)17/h1,3,5,7,11H,2,4,6,8-9H2,(H2,15,17)/p+1/t11-/m1/s1
InChIKeyJNGFKCAUKGFJLP-LLVKDONJSA-O
XLogP0.11
TPSA47.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-1-(naphthalen-2-ylmethyl)piperidin-1-ium-3-carboxamide
CID 6938276
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306029
(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
(3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8544160
(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 2056160
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305773
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide (CID 6938400) is (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@@H]1CCC[NH+](Cc2cccc(F)c2)C1.
What is the InChIKey of (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is JNGFKCAUKGFJLP-LLVKDONJSA-O. The full InChI is InChI=1S/C13H17FN2O/c14-12-5-1-3-10(7-12)8-16-6-2-4-11(9-16)13(15)17/h1,3,5,7,11H,2,4,6,8-9H2,(H2,15,17)/p+1/t11-/m1/s1.
What are the key properties of (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 237.30 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 6938400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).