(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate

C16H21ClN2O3 — CID 7591734

IUPAC(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
SMILESCc1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+]2CCCCC2)cc1Cl
InChIInChI=1S/C16H21ClN2O3/c1-11-5-6-12(9-13(11)17)18-15(20)10-14(16(21)22)19-7-3-2-4-8-19/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyDUTULENSZUZQIU-CQSZACIVSA-N
MW324.81 g/mol
LogP0.16
Rot. Bonds5

About (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate

(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate (PubChem CID 7591734) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Name(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
PubChem CID7591734
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
SMILESCc1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+]2CCCCC2)cc1Cl
InChIInChI=1S/C16H21ClN2O3/c1-11-5-6-12(9-13(11)17)18-15(20)10-14(16(21)22)19-7-3-2-4-8-19/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyDUTULENSZUZQIU-CQSZACIVSA-N
XLogP0.16
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate with MolForge

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Related Compounds

(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591694
(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 7421988
N-(3-chloro-4-methylphenyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240524
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 8895979
(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591756
N-(3-chloro-4-methylphenyl)-3-(ethylamino)butanamide
CID 60663237
2-[acetyl(cyclopropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113158419
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
N'-(3-chloro-4-methylphenyl)-N-cycloheptylpropanediamide
CID 108951589
N-(3-chloro-4-methylphenyl)-2-[1-hydroxypropan-2-yl(methyl)amino]acetamide
CID 112706053
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The IUPAC name of (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate (CID 7591734) is (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate.
What is the SMILES notation for (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The canonical SMILES for (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate is Cc1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+]2CCCCC2)cc1Cl.
What is the InChIKey of (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The InChIKey is DUTULENSZUZQIU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-11-5-6-12(9-13(11)17)18-15(20)10-14(16(21)22)19-7-3-2-4-8-19/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,18,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate has a molecular weight of 324.81 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate is sourced from PubChem (CID 7591734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).