dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride

C17H24ClNO4 — CID 11142400

IUPACdimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride
SMILESCOC(=O)C(C(=O)OC)C1CC[NH+](Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C17H23NO4.ClH/c1-21-16(19)15(17(20)22-2)14-8-10-18(11-9-14)12-13-6-4-3-5-7-13;/h3-7,14-15H,8-12H2,1-2H3;1H
InChIKeyPPVWPLXENUZYHT-UHFFFAOYSA-N
MW341.83 g/mol
LogP-2.55
Rot. Bonds5

About dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride

dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride (PubChem CID 11142400) has the molecular formula C17H24ClNO4 and a molecular weight of 341.83 g/mol. Its IUPAC name is dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride.

Molecular Properties

Compound Namedimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride
PubChem CID11142400
Molecular FormulaC17H24ClNO4
Molecular Weight341.83 g/mol
Exact Mass341.14
IUPAC Namedimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride
SMILESCOC(=O)C(C(=O)OC)C1CC[NH+](Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C17H23NO4.ClH/c1-21-16(19)15(17(20)22-2)14-8-10-18(11-9-14)12-13-6-4-3-5-7-13;/h3-7,14-15H,8-12H2,1-2H3;1H
InChIKeyPPVWPLXENUZYHT-UHFFFAOYSA-N
XLogP-2.55
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-cyclopropyl-2-phenylethyl]-3-methoxyurea
CID 95632300
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate
CID 102497924
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
methyl 3-amino-2-(1-benzylpiperidin-4-yl)propanoate
CID 83826140
1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride
CID 87606264

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride?
The IUPAC name of dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride (CID 11142400) is dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride.
What is the SMILES notation for dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride?
The canonical SMILES for dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride is COC(=O)C(C(=O)OC)C1CC[NH+](Cc2ccccc2)CC1.[Cl-].
What is the InChIKey of dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride?
The InChIKey is PPVWPLXENUZYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4.ClH/c1-21-16(19)15(17(20)22-2)14-8-10-18(11-9-14)12-13-6-4-3-5-7-13;/h3-7,14-15H,8-12H2,1-2H3;1H.
What are the key properties of dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride?
dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride has a molecular weight of 341.83 g/mol, XLogP of -2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride is sourced from PubChem (CID 11142400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).