2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid

C7H14N2O3 — CID 162497028

IUPAC2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid
SMILESC[N+]1([O-])CCN(CC(=O)O)CC1
InChIInChI=1S/C7H14N2O3/c1-9(12)4-2-8(3-5-9)6-7(10)11/h2-6H2,1H3,(H,10,11)
InChIKeySUTIJSKXCMFBMF-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.67
Rot. Bonds2

About 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid

2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid (PubChem CID 162497028) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid
PubChem CID162497028
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid
SMILESC[N+]1([O-])CCN(CC(=O)O)CC1
InChIInChI=1S/C7H14N2O3/c1-9(12)4-2-8(3-5-9)6-7(10)11/h2-6H2,1H3,(H,10,11)
InChIKeySUTIJSKXCMFBMF-UHFFFAOYSA-N
XLogP-0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid
CID 11630800
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-(4-methylpiperidin-1-yl)acetic acid
CID 3153128
ethane;2-piperazin-1-ylacetic acid
CID 143723779
CID 157263533
CID 157263533
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90886776

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid?
The IUPAC name of 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid (CID 162497028) is 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid is C[N+]1([O-])CCN(CC(=O)O)CC1.
What is the InChIKey of 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid?
The InChIKey is SUTIJSKXCMFBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-9(12)4-2-8(3-5-9)6-7(10)11/h2-6H2,1H3,(H,10,11).
What are the key properties of 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid?
2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid has a molecular weight of 174.20 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid is sourced from PubChem (CID 162497028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).