methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C17H23Cl2N2O3+ — CID 8742013

IUPACmethyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-11(13-3-4-14(18)15(19)9-13)20-16(22)10-21-7-5-12(6-8-21)17(23)24-2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22)/p+1/t11-/m1/s1
InChIKeySXSVFVHZMYHKNQ-LLVKDONJSA-O
MW374.29 g/mol
LogP1.64
Rot. Bonds5

About methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8742013) has the molecular formula C17H23Cl2N2O3+ and a molecular weight of 374.29 g/mol. Its IUPAC name is methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8742013
Molecular FormulaC17H23Cl2N2O3+
Molecular Weight374.29 g/mol
Exact Mass373.11
IUPAC Namemethyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-11(13-3-4-14(18)15(19)9-13)20-16(22)10-21-7-5-12(6-8-21)17(23)24-2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22)/p+1/t11-/m1/s1
InChIKeySXSVFVHZMYHKNQ-LLVKDONJSA-O
XLogP1.64
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754516
1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530820
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]cyclopropanecarboxamide
CID 31462274
ethyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931323
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812420
2-[cyclohexyl(methyl)amino]-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 42913403
N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55394808
N-[1-(3,4-dichlorophenyl)ethyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119686006
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8557758
N-[1-(3,4-dichlorophenyl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119686021
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8742013) is methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is SXSVFVHZMYHKNQ-LLVKDONJSA-O. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-11(13-3-4-14(18)15(19)9-13)20-16(22)10-21-7-5-12(6-8-21)17(23)24-2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22)/p+1/t11-/m1/s1.
What are the key properties of methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 374.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8742013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).