(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

C14H19FN3O2+ — CID 9305589

IUPAC(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FN3O2/c15-11-3-5-12(6-4-11)17-13(19)9-18-7-1-2-10(8-18)14(16)20/h3-6,10H,1-2,7-9H2,(H2,16,20)(H,17,19)/p+1/t10-/m0/s1
InChIKeyLQFYWUXLNSMKJK-JTQLQIEISA-O
MW280.32 g/mol
LogP-0.46
Rot. Bonds4

About (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305589) has the molecular formula C14H19FN3O2+ and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305589
Molecular FormulaC14H19FN3O2+
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FN3O2/c15-11-3-5-12(6-4-11)17-13(19)9-18-7-1-2-10(8-18)14(16)20/h3-6,10H,1-2,7-9H2,(H2,16,20)(H,17,19)/p+1/t10-/m0/s1
InChIKeyLQFYWUXLNSMKJK-JTQLQIEISA-O
XLogP-0.46
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
(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
(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305267
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305747
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306099
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291
(3R)-1-[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305182
(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305597

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305589) is (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is LQFYWUXLNSMKJK-JTQLQIEISA-O. The full InChI is InChI=1S/C14H18FN3O2/c15-11-3-5-12(6-4-11)17-13(19)9-18-7-1-2-10(8-18)14(16)20/h3-6,10H,1-2,7-9H2,(H2,16,20)(H,17,19)/p+1/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 280.32 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).