(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide

C13H18ClN2O+ — CID 6962116

IUPAC(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](Cc2ccccc2Cl)C1
InChIInChI=1S/C13H17ClN2O/c14-12-6-2-1-4-10(12)8-16-7-3-5-11(9-16)13(15)17/h1-2,4,6,11H,3,5,7-9H2,(H2,15,17)/p+1/t11-/m1/s1
InChIKeyNXKOLYLUIAMDBK-LLVKDONJSA-O
MW253.75 g/mol
LogP0.62
Rot. Bonds3

About (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide

(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide (PubChem CID 6962116) has the molecular formula C13H18ClN2O+ and a molecular weight of 253.75 g/mol. Its IUPAC name is (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
PubChem CID6962116
Molecular FormulaC13H18ClN2O+
Molecular Weight253.75 g/mol
Exact Mass253.11
IUPAC Name(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](Cc2ccccc2Cl)C1
InChIInChI=1S/C13H17ClN2O/c14-12-6-2-1-4-10(12)8-16-7-3-5-11(9-16)13(15)17/h1-2,4,6,11H,3,5,7-9H2,(H2,15,17)/p+1/t11-/m1/s1
InChIKeyNXKOLYLUIAMDBK-LLVKDONJSA-O
XLogP0.62
TPSA47.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
(3S)-1-(naphthalen-2-ylmethyl)piperidin-1-ium-3-carboxamide
CID 6938276
(3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6938400
(3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
CID 8545889
(3R)-1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8545953
(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
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium
CID 2055176
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
(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 (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide (CID 6962116) is (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@@H]1CCC[NH+](Cc2ccccc2Cl)C1.
What is the InChIKey of (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is NXKOLYLUIAMDBK-LLVKDONJSA-O. The full InChI is InChI=1S/C13H17ClN2O/c14-12-6-2-1-4-10(12)8-16-7-3-5-11(9-16)13(15)17/h1-2,4,6,11H,3,5,7-9H2,(H2,15,17)/p+1/t11-/m1/s1.
What are the key properties of (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 253.75 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 6962116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).