methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate

C13H17N2O3+ — CID 7161529

IUPACmethyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccccc2)CC[NH2+]1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)11-9-15(8-7-14-11)12(16)10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3/p+1/t11-/m0/s1
InChIKeyWHXBMJGVYDEMIU-NSHDSACASA-O
MW249.29 g/mol
LogP-0.75
Rot. Bonds2

About methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate

methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate (PubChem CID 7161529) has the molecular formula C13H17N2O3+ and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate
PubChem CID7161529
Molecular FormulaC13H17N2O3+
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Namemethyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccccc2)CC[NH2+]1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)11-9-15(8-7-14-11)12(16)10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3/p+1/t11-/m0/s1
InChIKeyWHXBMJGVYDEMIU-NSHDSACASA-O
XLogP-0.75
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide
CID 7049099
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
methyl 4-benzoyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783658
methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate (CID 7161529) is methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)c2ccccc2)CC[NH2+]1.
What is the InChIKey of methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate?
The InChIKey is WHXBMJGVYDEMIU-NSHDSACASA-O. The full InChI is InChI=1S/C13H16N2O3/c1-18-13(17)11-9-15(8-7-14-11)12(16)10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3/p+1/t11-/m0/s1.
What are the key properties of methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate?
methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate has a molecular weight of 249.29 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-benzoylpiperazin-1-ium-2-carboxylate is sourced from PubChem (CID 7161529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).