2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid

C11H18N2O3 — CID 2997442

IUPAC2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCC(C)=CCN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C11H18N2O3/c1-8(2)3-5-13-6-4-12-11(16)9(13)7-10(14)15/h3,9H,4-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyMARIFOWYUTYWLP-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.23
Rot. Bonds4

About 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid

2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 2997442) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID2997442
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCC(C)=CCN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C11H18N2O3/c1-8(2)3-5-13-6-4-12-11(16)9(13)7-10(14)15/h3,9H,4-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyMARIFOWYUTYWLP-UHFFFAOYSA-N
XLogP0.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-Neopentyl-3-oxo-2-piperazinyl)acetic acid
CID 2997175
3-Oxo-1-propyl-2-piperazineacetic acid
CID 53408734
(1-Isobutyl-3-oxo-piperazin-2-yl)-acetic acid
CID 3274793
(1-Isopropyl-3-oxo-2-piperazinyl)acetic acid
CID 4207833
(1-Ethyl-3-oxo-2-piperazinyl)acetic acid
CID 16044335
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 87118833
(3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid
CID 87214975
(3S)-4-amino-3-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid
CID 87215042
Ethane;2-(1-ethyl-3-oxopiperazin-2-yl)acetic acid
CID 143643875
2-methyl-2-[(5E,6E)-3-oxo-5,6-bis(prop-2-enylidene)piperazin-2-yl]propanoic acid
CID 155346652
(3S)-4-[[(E)-but-2-enyl]amino]-3-(methylamino)-4-oxobutanoic acid
CID 163929034
4-(2-Methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 178094283

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid (CID 2997442) is 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid is CC(C)=CCN1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is MARIFOWYUTYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(2)3-5-13-6-4-12-11(16)9(13)7-10(14)15/h3,9H,4-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 226.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 2997442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).