2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate

C15H20N2O5 — CID 6983714

IUPAC2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOc1cccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)[O-])c1OC
InChIInChI=1S/C15H20N2O5/c1-21-12-5-3-4-10(14(12)22-2)9-17-7-6-16-15(20)11(17)8-13(18)19/h3-5,11H,6-9H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyIVXJAXDNDTZWLE-NSHDSACASA-N
MW308.33 g/mol
LogP-2.27
Rot. Bonds6

About 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate

2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 6983714) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Name2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID6983714
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOc1cccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)[O-])c1OC
InChIInChI=1S/C15H20N2O5/c1-21-12-5-3-4-10(14(12)22-2)9-17-7-6-16-15(20)11(17)8-13(18)19/h3-5,11H,6-9H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyIVXJAXDNDTZWLE-NSHDSACASA-N
XLogP-2.27
TPSA92.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-2.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-2-carboxylate
CID 7446416
methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560915
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 95716903
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94030528
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
N-[(2,3-dimethoxyphenyl)methyl]-2-[(2S)-1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
CID 95716450
1-cyclopentyl-1-[(2,3-dimethoxyphenyl)methyl]-3-[(3R)-2-oxopiperidin-3-yl]urea
CID 125447458
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171
5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 13103774
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 26333714

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 6983714) is 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate is COc1cccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)[O-])c1OC.
What is the InChIKey of 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is IVXJAXDNDTZWLE-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O5/c1-21-12-5-3-4-10(14(12)22-2)9-17-7-6-16-15(20)11(17)8-13(18)19/h3-5,11H,6-9H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 308.33 g/mol, XLogP of -2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 6983714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).