(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

C14H18F2N3O2+ — CID 9305502

IUPAC(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2c(F)cccc2F)C1
InChIInChI=1S/C14H17F2N3O2/c15-10-4-1-5-11(16)13(10)18-12(20)8-19-6-2-3-9(7-19)14(17)21/h1,4-5,9H,2-3,6-8H2,(H2,17,21)(H,18,20)/p+1/t9-/m1/s1
InChIKeyQVUIYTYRRUPOKL-SECBINFHSA-O
MW298.31 g/mol
LogP-0.32
Rot. Bonds4

About (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305502) has the molecular formula C14H18F2N3O2+ and a molecular weight of 298.31 g/mol. Its IUPAC name is (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305502
Molecular FormulaC14H18F2N3O2+
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC Name(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2c(F)cccc2F)C1
InChIInChI=1S/C14H17F2N3O2/c15-10-4-1-5-11(16)13(10)18-12(20)8-19-6-2-3-9(7-19)14(17)21/h1,4-5,9H,2-3,6-8H2,(H2,17,21)(H,18,20)/p+1/t9-/m1/s1
InChIKeyQVUIYTYRRUPOKL-SECBINFHSA-O
XLogP-0.32
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306099
(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291
(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305597
(3R)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305299
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305296
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
N-(2,6-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8543888
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305267
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3R)-1-[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305182

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305502) is (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2c(F)cccc2F)C1.
What is the InChIKey of (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is QVUIYTYRRUPOKL-SECBINFHSA-O. The full InChI is InChI=1S/C14H17F2N3O2/c15-10-4-1-5-11(16)13(10)18-12(20)8-19-6-2-3-9(7-19)14(17)21/h1,4-5,9H,2-3,6-8H2,(H2,17,21)(H,18,20)/p+1/t9-/m1/s1.
What are the key properties of (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 298.31 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).